Oxythioquinox

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  • Identifiers

    CAS number
    2439-01-2

    Molecular formula
    C10H6N2OS2

    SMILES
    CC1=CC2=C(C=C1)N=C3C(=N2)SC(=O)S3

    Safety labels

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Sulfurous 45.46%
    Burnt 41.71%
    Nutty 40.7%
    Roasted 40.25%
    Meaty 39.45%
    Cooked 29.01%
    Coffee 28.54%
    Odorless 27.65%
    Savory 25.1%
    Musty 24.71%

     

    Flavor
    Bitter 72.23%
    Nutty 30.36%
    Roasted 26.97%
    Cocoa 24.91%
    Coffee 24.33%
    Bread crust 22.7%
    Corn 22.57%
    Very strong 22.55%
    Chocolate 22.25%
    Indole 22.12%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    4.42 (weak acid)

    Molecular weight
    234.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    373°C

    Melting point expt.

    • 171 °C

    Flash point

    • 207.24 ˚C est.

    Solubility expt.

    • Solubility (g/L at 20 °C) in: toluene, 25; dichloromethane, 40; hexane, 1.8; isopropanol, 0.9; cyclohexanone, 18; dimethylformamide, 10; petroleum oils, 4
    • In water, 1 mg/L at 20 °C

  • Synonyms

    • Chinomethionate
    • Chinomethionat
    • Oxythioquinox
    • QUINOMETHIONATE
    • Morestan
    • 2439-01-2
    • Forstan
    • Cetactaelate
    • Morestane
    • Morestan 2
    • Daisonet XL 21
    • Bayer 36205
    • Joust
    • Bayer 4964
    • 6-methyl-[1,3]dithiolo[4,5-b]quinoxalin-2-one
    • 6-Methyl-2,3-quinoxalinedithiol cyclic S,S-dithiocarbonate
    • Bayer ss2074
    • Caswell No. 576
    • Chinomethionat [ISO]
    • Quinomethionate [BSI]
    • 6-Methyl-2,3-quinoxalinedithiol cyclic dithiocarbonate
    • BAY 36205
    • Chinomethionate [ISO-French]
    • NSC 379587
    • 6-Methyl-2-oxo-1,3-dithio(4,5-b)quinoxaline
    • SS 2074
    • 6-Methyl-1,3-dithiolo(4,5-b)quinoxalin-2-one
    • DTXSID2032342
    • CHEBI:34620
    • S,S-(6-methylquinoxaline-2,3-diyl) dithiocarbonate
    • HSDB 1740
    • 888OQA249R
    • CHINOMETHIONAT(E)
    • EINECS 219-455-3
    • OXYTHIOQUINOX [MI]
    • ENT 25,606
    • EPA Pesticide Chemical Code 054101
    • NSC-379587
    • BRN 0526833
    • CHINOMETHIONAT [HSDB]
    • 6-Methyl-2,3-quinoxaline dithiocarbonate
    • 6-Methyldithiolo(4,5-b)quinoxalin-2-one
    • Carbonic acid, dithio-, cyclic S,S-ester with 6-methyl-2,3-quinoxalinedithiol
    • AI3-25606
    • DTXCID0012342
    • BAYER-36205
    • Dithiolo(4,5-b)quinoxalin-2-one, 6-methyl-
    • 6-Methyl-quinoxaline-2,3-dithiolcyclocarbonate
    • 6-Methyl-2-oxo-1,3-dithio[4,5-b]quinoxaline
    • 6-Methyl-1,3-Dithiolo[4,5-b]quinoxalin-2-one
    • 6-Methyl-2,3-quinoxalinedithiol cyclic carbonate
    • 6-methyl[1,3]dithiolo[4,5-b]quinoxalin-2-one
    • 6-Methyl-2-oxo-1,3-dithiolo(4,5-b)quinoxaline
    • Carbonic acid, dithio-, cyclic S,S-(6-methyl-2,3-quinoxalinediyl) ester
    • 1,3-Dithiolo(4,5-b)quinoxalin-2-one, 6-methyl-
    • 1,3-Dithiolo[4,5-b]quinoxalin-2-one, 6-methyl-
    • 6-Methyl-chinoxalin-2,3-dithiol-cyclo-carbonat [German]
    • Cyclic S,S-(6-methyl-2,3-quinoxalinediyl) dithiocarbonate
    • 2,3-Quinoxalinedithiol, 6-methyl-, cyclic dithiocarbonate (ester)
    • 6-Methyl-chinoxalin-2,3-dithiol-cyclo-carbonat
    • Chinomethionate (ISO-French)
    • MQD
    • 6-METHYL(1,3)DITHIOLO(4,5-B)QUINOXALIN-2-ONE
    • 6-methyl-(1,3)dithiolo(4,5-b)quinoxalin-2-one
    • quinomethionat
    • Oxythiochinox
    • DITHIOQUINOX
    • ERADE
    • QUINOMETHIOLATE
    • SCHEMBL21205
    • BIDD:ER0431
    • UNII-888OQA249R
    • CHEMBL1595865
    • FBQQHUGEACOBDN-UHFFFAOYSA-
    • Tox21_303968
    • 6Methyldithiolo(4,5b)quinoxalin2one
    • ENT 25606
    • NSC379587
    • 6Methyl2,3quinoxaline dithiocarbonate
    • AKOS015897461
    • Dithiolo(4,5b)quinoxalin2one, 6methyl
    • 6Methyl2oxo1,3dithio(4,5b)quinoxaline
    • 6Methylchinoxalin2,3dithiolcyclocarbonat
    • USEPA/OPP Pesticide Code: 054101
    • 6Methyl1,3dithiolo(4,5b)quinoxalin2one
    • NCGC00166177-01
    • NCGC00357013-01
    • 6Methyl2oxo1,3dithiolo(4,5b)quinoxaline
    • 6Methylquinoxaline2,3dithiolcyclocarbonate
    • AC-23998
    • NCI60_003583
    • CAS-2439-01-2
    • 1,3Dithiolo(4,5b)quinoxalin2one, 6methyl
    • Chinomethionat 10 microg/mL in Cyclohexane
    • Chinomethionat 100 microg/mL in Cyclohexane
    • NS00001548
    • S,S(6Methylquinoxaline2,3diyl) dithiocarbonate
    • 6Methyl2,3quinoxalinedithiol cyclic dithiocarbonate
    • 7-methyl-[1,3]dithiolo[4,5-b]quinoxalin-2-one
    • A817262
    • Chinomethionate, PESTANAL(R), analytical standard
    • Dithiolo(4,5-b)quinoxalin-2-one, 6-methyl-(9CI)
    • Q1074415
    • 6Methyl2,3quinoxalinedithiol cyclic S,Sdithiocarbonate
    • Cyclic S,S(6methyl2,3quinoxalinediyl) dithiocarbonate
    • S,S(6Methylquinoxaline2,3diyl) dithiocarbonate (9CI)
    • S,S-(6-Methylquinoxaline-2,3-diyl) dithiocarbonate (9CI)
    • 2,3-QUINOXALINEDITHIOL, 6-METHYL-, CYCLIC CARBONATE
    • 2,3Quinoxalinedithiol, 6methyl, cyclic dithiocarbonate (ester)
    • Carbonic acid, dithio, cyclic S,S(6methyl2,3quinoxalinediyl) ester
    • Carbonic acid, dithio, cyclic S,Sester with 6methyl2,3quinoxalinedithiol
    • 219-455-3
    • InChI=1/C10H6N2OS2/c1-5-2-3-6-7(4-5)12-9-8(11-6)14-10(13)15-9/h2-4H,1H3

  • Applications

    Oxythioquinox (CAS 2439-01-2) is generally used as an organic synthesis intermediate, functioning as a building block for target compounds. In industry, it is evaluated as a precursor for dyes and pigments used in coatings and inks, and as a building block for pharmaceutical and agrochemical candidates, with potential roles in polymer and plastics formulations as a functional heteroaromatic moiety, and it is also studied for electronics and sensor material applications based on heterocyclic compounds, subject to formulation constraints and regulatory considerations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6.19
    methanol 5.5
    isopropanol 3.47
    water 0.03
    ethyl acetate 17.24
    n-propanol 5.26
    acetone 23.59
    n-butanol 5.44
    acetonitrile 7.55
    DMF 183.11
    toluene 4.85
    isobutanol 4.17
    1,4-dioxane 29.83
    methyl acetate 24.69
    THF 120.43
    2-butanone 30.87
    n-pentanol 4.8
    sec-butanol 4.05
    n-hexane 0.06
    ethylene glycol 6.35
    NMP 191.27
    cyclohexane 0.12
    DMSO 87.85
    n-butyl acetate 21.12
    n-octanol 2.75
    chloroform 16.35
    n-propyl acetate 18.4
    acetic acid 16.44
    dichloromethane 14.95
    cyclohexanone 46.06
    propylene glycol 8.02
    isopropyl acetate 12.98
    DMAc 176.31
    2-ethoxyethanol 30.04
    isopentanol 6.3
    n-heptane 0.15
    ethyl formate 16.05
    1,2-dichloroethane 13.35
    n-hexanol 6.21
    2-methoxyethanol 58.48
    isobutyl acetate 13.76
    tetrachloromethane 1.36
    n-pentyl acetate 14.03
    transcutol 109.72
    n-heptanol 4.65
    ethylbenzene 2.89
    MIBK 15.29
    2-propoxyethanol 43.84
    tert-butanol 5.17
    MTBE 6.01
    2-butoxyethanol 25.39
    propionic acid 11.72
    o-xylene 3.54
    formic acid 12.18
    diethyl ether 4.16
    m-xylene 4.0
    p-xylene 4.29
    chlorobenzene 10.13
    dimethyl carbonate 27.17
    n-octane 0.08
    formamide 28.89
    cyclopentanone 104.86
    2-pentanone 22.07
    anisole 18.83
    cyclopentyl methyl ether 27.57
    gamma-butyrolactone 112.52
    1-methoxy-2-propanol 38.85
    pyridine 51.25
    3-pentanone 14.83
    furfural 112.72
    n-dodecane 0.13
    diethylene glycol 41.68
    diisopropyl ether 1.68
    tert-amyl alcohol 6.65
    acetylacetone 42.55
    n-hexadecane 0.15
    acetophenone 30.47
    methyl propionate 27.53
    isopentyl acetate 22.25
    trichloroethylene 51.86
    n-nonanol 3.28
    cyclohexanol 6.58
    benzyl alcohol 21.57
    2-ethylhexanol 5.83
    isooctanol 4.66
    dipropyl ether 5.22
    1,2-dichlorobenzene 11.87
    ethyl lactate 19.13
    propylene carbonate 52.9
    n-methylformamide 45.63
    2-pentanol 3.35
    n-pentane 0.06
    1-propoxy-2-propanol 29.43
    1-methoxy-2-propyl acetate 41.33
    2-(2-methoxypropoxy) propanol 38.28
    mesitylene 2.04
    ε-caprolactone 49.23
    p-cymene 3.75
    epichlorohydrin 121.34
    1,1,1-trichloroethane 8.45
    2-aminoethanol 10.36
    morpholine-4-carbaldehyde 158.94
    sulfolane 137.11
    2,2,4-trimethylpentane 0.19
    2-methyltetrahydrofuran 45.85
    n-hexyl acetate 13.24
    isooctane 0.12
    2-(2-butoxyethoxy)ethanol 43.19
    sec-butyl acetate 12.82
    tert-butyl acetate 19.09
    decalin 0.25
    glycerin 25.46
    diglyme 82.4
    acrylic acid 18.33
    isopropyl myristate 6.2
    n-butyric acid 15.77
    acetyl acetate 14.7
    di(2-ethylhexyl) phthalate 13.02
    ethyl propionate 16.92
    nitromethane 54.88
    1,2-diethoxyethane 20.75
    benzonitrile 23.06
    trioctyl phosphate 7.3
    1-bromopropane 3.36
    gamma-valerolactone 157.12
    n-decanol 2.63
    triethyl phosphate 12.62
    4-methyl-2-pentanol 3.4
    propionitrile 8.17
    vinylene carbonate 45.19
    1,1,2-trichlorotrifluoroethane 89.09
    DMS 28.02
    cumene 2.47
    2-octanol 2.61
    2-hexanone 18.18
    octyl acetate 8.83
    limonene 4.58
    1,2-dimethoxyethane 52.78
    ethyl orthosilicate 10.85
    tributyl phosphate 9.56
    diacetone alcohol 33.11
    N,N-dimethylaniline 14.34
    acrylonitrile 18.9
    aniline 16.27
    1,3-propanediol 14.27
    bromobenzene 8.07
    dibromomethane 6.22
    1,1,2,2-tetrachloroethane 36.22
    2-methyl-cyclohexyl acetate 18.08
    tetrabutyl urea 15.15
    diisobutyl methanol 3.56
    2-phenylethanol 21.69
    styrene 4.06
    dioctyl adipate 13.88
    dimethyl sulfate 59.01
    ethyl butyrate 15.94
    methyl lactate 30.88
    butyl lactate 20.07
    diethyl carbonate 13.43
    propanediol butyl ether 24.54
    triethyl orthoformate 13.83
    p-tert-butyltoluene 3.61
    methyl 4-tert-butylbenzoate 25.9
    morpholine 55.96
    tert-butylamine 2.06
    n-dodecanol 2.07
    dimethoxymethane 58.3
    ethylene carbonate 30.52
    cyrene 48.44
    2-ethoxyethyl acetate 30.54
    2-ethylhexyl acetate 17.57
    1,2,4-trichlorobenzene 20.83
    4-methylpyridine 44.16
    dibutyl ether 3.52
    2,6-dimethyl-4-heptanol 3.56
    DEF 43.34
    dimethyl isosorbide 71.04
    tetrachloroethylene 16.54
    eugenol 35.15
    triacetin 27.34
    span 80 26.04
    1,4-butanediol 6.21
    1,1-dichloroethane 6.88
    2-methyl-1-pentanol 6.49
    methyl formate 37.12
    2-methyl-1-butanol 6.09
    n-decane 0.15
    butyronitrile 8.47
    3,7-dimethyl-1-octanol 4.37
    1-chlorooctane 1.13
    1-chlorotetradecane 0.68
    n-nonane 0.1
    undecane 0.14
    tert-butylcyclohexane 0.28
    cyclooctane 0.07
    cyclopentanol 12.36
    tetrahydropyran 16.38
    tert-amyl methyl ether 7.45
    2,5,8-trioxanonane 60.55
    1-hexene 0.62
    2-isopropoxyethanol 20.13
    2,2,2-trifluoroethanol 12.37
    methyl butyrate 24.76

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction