Thioquinox

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  • Identifiers

    CAS number
    93-75-4

    Molecular formula
    C9H4N2S3

    SMILES
    C1=CC=C2C(=C1)N=C3C(=N2)SC(=S)S3

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 69.77%
    Burnt 52.43%
    Meaty 46.07%
    Roasted 40.3%
    Garlic 38.55%
    Nutty 37.19%
    Cooked 35.39%
    Coffee 31.76%
    Savory 30.19%
    Odorless 29.87%

     

    Flavor
    Bitter 64.04%
    Nutty 42.66%
    Roasted 33.68%
    Coffee 30.66%
    Corn 28.45%
    Chocolate 25.39%
    Cocoa 24.45%
    Chip 23.31%
    Popcorn 23.23%
    Hazelnut 22.94%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    4.29 (weak acid)

    Molecular weight
    236.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    404°C

    Melting point expt.

    • 180 °C

    Flash point

    • 194.96 ˚C est.

    Solubility expt.

    • Slightly soluble in acetone, methanol. Anhydrous ethanol, -petroleum ether and kerosene
    • Insoluble in water
    • PRACTICALLY INSOL IN MOST ORG SOLVENTS

  • Synonyms

    • THIOQUINOX
    • Quinothionate
    • 93-75-4
    • Chinothionat
    • Thiaquinox
    • Readex
    • Thioquinox [ISO]
    • [1,3]dithiolo[4,5-b]quinoxaline-2-thione
    • Bayer 30686
    • 1,3-Dithiolo[4,5-b]quinoxaline-2-thione
    • Caswell No. 720
    • Quinoxaline-2,3-diyl trithiocarbonate
    • 2-Thioxo-1,3-dithiolo(4,5-b)quinoxaline
    • BAY 30686
    • Eraditon
    • 2,3-Quinoxalinedithiol cyclic-trithiocarbonate
    • ENT 25,579
    • 2,3-Quinoxalinedithiol, cyclic trithiocarbonate
    • SS 1451
    • 2-Thio-1,3-dithio(4,5-b)quinoxaline
    • HSDB 1761
    • Trithiocarbonic acid, cyclic ester with 2,3-quinoxalinedithiol
    • Chinoxalin-2,3-diyl-trithiocarbonat
    • EINECS 202-272-8
    • Carbonic acid, trithio-, cyclic 2,3-quinoxalinediyl ester
    • EPA Pesticide Chemical Code 084401
    • BRN 0521713
    • 0DRA4L621C
    • AI3-25579
    • 1,3-Dithiolo(4,5-b)quinoxaline-2-thione
    • Chinoxalin-2,3-dithiol-cyclo-thio-carbonat
    • THIOQUINOX [MI]
    • Chinoxalin-2,3-diyl-trithiocarbonat [German]
    • Carbonic acid, trithio-, cyclic ester with 2,3-quinoxalinedithiol
    • Chinoxalin-2,3-dithiol-cyclo-thio-carbonat [German]
    • DTXSID3042471
    • CHEBI:38822
    • 1,3-DITHIOLO(4,5-B)QUINOXALINE-2-THIONE [HSDB]
    • 2-Thio-1,3-dithio[4,5-b]quinoxaline
    • (1,3)dithiolo(4,5-b)quinoxaline-2-thione
    • CHINOXALIN-2,3-DIYL-TRITHIOCARBONAT (GERMAN)
    • UNII-0DRA4L621C
    • 2-thio-1,3-dithiolo
    • Bayer 4935
    • SCHEMBL54635
    • Chinoxalin2,3diyltrithiocarbonat
    • DTXCID1022471
    • BAYER 31686
    • 2Thio1,3dithio(4,5b)quinoxaline
    • Quinoxaline2,3diyl trithiocarbonate
    • AAA09375
    • Chinoxalin2,3dithiolcyclothiocarbonat
    • 1,3Dithiolo(4,5b)quinoxaline2thione
    • 2Thioxo1,3dithiolo(4,5b)quinoxaline
    • USEPA/OPP Pesticide Code: 084401
    • 2,3Quinoxalinedithiol cyclictrithiocarbonate
    • NS00041282
    • 2,3Quinoxalinedithiol, cyclic trithiocarbonate
    • C18946
    • Q15628428
    • Carbonic acid, trithio, cyclic 2,3quinoxalinediyl ester
    • Carbonic acid, trithio, cyclic ester with 2,3quinoxalinedithiol
    • TRITHIOCARBONIC ACID CYCLIC 2,3-QUINOXALINEDIYL ESTER
    • Trithiocarbonic acid, cyclic ester with 2,3quinoxalinedithiol
    • CARBONIC ACID, TRITHIO-, CYCLIC ESTER WITH 2,3- QUINOXALINEDITHIOL
    • TRITHIOCARBONIC ACID, CYCLIC ESTER WITH 2,3- QUINOXALINEDITHIOL
    • 202-272-8

  • Applications

    Thioquinox (CAS 93-75-4) is primarily used as an intermediate or building block in organic synthesis; it is commonly evaluated for use in specialty chemicals, such as dyes and pigments; in polymers and plastics it can function as a processing aid, stabilizer or antioxidant; in coatings and inks it may be employed as a reactive component or precursor; it also shows potential for applications in materials science and electronics as a functional heterocyclic compound, subject to formulation requirements and regulatory compliance.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.63
    methanol 2.67
    isopropanol 2.25
    water 0.01
    ethyl acetate 13.54
    n-propanol 3.97
    acetone 12.86
    n-butanol 4.2
    acetonitrile 5.51
    DMF 50.27
    toluene 17.5
    isobutanol 3.17
    1,4-dioxane 28.75
    methyl acetate 16.05
    THF 67.75
    2-butanone 17.67
    n-pentanol 4.55
    sec-butanol 3.34
    n-hexane 0.64
    ethylene glycol 1.62
    NMP 79.69
    cyclohexane 1.46
    DMSO 20.42
    n-butyl acetate 16.58
    n-octanol 4.04
    chloroform 27.65
    n-propyl acetate 14.65
    acetic acid 8.09
    dichloromethane 27.27
    cyclohexanone 34.88
    propylene glycol 1.84
    isopropyl acetate 11.62
    DMAc 57.84
    2-ethoxyethanol 12.36
    isopentanol 4.54
    n-heptane 1.12
    ethyl formate 11.39
    1,2-dichloroethane 19.9
    n-hexanol 6.07
    2-methoxyethanol 16.96
    isobutyl acetate 12.47
    tetrachloromethane 3.59
    n-pentyl acetate 14.01
    transcutol 31.76
    n-heptanol 5.02
    ethylbenzene 9.82
    MIBK 11.57
    2-propoxyethanol 17.44
    tert-butanol 2.76
    MTBE 6.87
    2-butoxyethanol 13.48
    propionic acid 6.64
    o-xylene 10.57
    formic acid 3.85
    diethyl ether 8.69
    m-xylene 9.95
    p-xylene 10.91
    chlorobenzene 20.61
    dimethyl carbonate 16.04
    n-octane 0.61
    formamide 8.83
    cyclopentanone 51.71
    2-pentanone 13.72
    anisole 24.55
    cyclopentyl methyl ether 25.71
    gamma-butyrolactone 55.62
    1-methoxy-2-propanol 12.07
    pyridine 50.63
    3-pentanone 13.69
    furfural 68.46
    n-dodecane 0.69
    diethylene glycol 11.63
    diisopropyl ether 3.55
    tert-amyl alcohol 4.16
    acetylacetone 22.63
    n-hexadecane 0.82
    acetophenone 27.06
    methyl propionate 16.11
    isopentyl acetate 17.51
    trichloroethylene 48.79
    n-nonanol 4.94
    cyclohexanol 7.4
    benzyl alcohol 17.11
    2-ethylhexanol 6.77
    isooctanol 5.17
    dipropyl ether 9.37
    1,2-dichlorobenzene 20.73
    ethyl lactate 9.71
    propylene carbonate 30.93
    n-methylformamide 14.53
    2-pentanol 3.06
    n-pentane 0.64
    1-propoxy-2-propanol 12.42
    1-methoxy-2-propyl acetate 22.18
    2-(2-methoxypropoxy) propanol 17.6
    mesitylene 5.46
    ε-caprolactone 32.47
    p-cymene 8.29
    epichlorohydrin 60.52
    1,1,1-trichloroethane 12.94
    2-aminoethanol 3.28
    morpholine-4-carbaldehyde 62.53
    sulfolane 52.75
    2,2,4-trimethylpentane 0.8
    2-methyltetrahydrofuran 34.89
    n-hexyl acetate 14.01
    isooctane 0.44
    2-(2-butoxyethoxy)ethanol 18.98
    sec-butyl acetate 12.03
    tert-butyl acetate 13.92
    decalin 1.49
    glycerin 4.61
    diglyme 38.52
    acrylic acid 9.23
    isopropyl myristate 8.32
    n-butyric acid 9.27
    acetyl acetate 12.61
    di(2-ethylhexyl) phthalate 12.08
    ethyl propionate 14.64
    nitromethane 20.79
    1,2-diethoxyethane 17.68
    benzonitrile 22.77
    trioctyl phosphate 7.31
    1-bromopropane 10.15
    gamma-valerolactone 71.51
    n-decanol 4.14
    triethyl phosphate 11.84
    4-methyl-2-pentanol 2.94
    propionitrile 7.3
    vinylene carbonate 31.68
    1,1,2-trichlorotrifluoroethane 37.68
    DMS 18.94
    cumene 6.79
    2-octanol 3.81
    2-hexanone 15.66
    octyl acetate 10.17
    limonene 10.07
    1,2-dimethoxyethane 31.06
    ethyl orthosilicate 11.14
    tributyl phosphate 9.18
    diacetone alcohol 13.9
    N,N-dimethylaniline 20.39
    acrylonitrile 12.45
    aniline 18.37
    1,3-propanediol 4.87
    bromobenzene 21.19
    dibromomethane 16.46
    1,1,2,2-tetrachloroethane 32.49
    2-methyl-cyclohexyl acetate 17.36
    tetrabutyl urea 14.13
    diisobutyl methanol 4.29
    2-phenylethanol 17.94
    styrene 12.75
    dioctyl adipate 13.88
    dimethyl sulfate 25.02
    ethyl butyrate 15.64
    methyl lactate 11.25
    butyl lactate 12.0
    diethyl carbonate 12.7
    propanediol butyl ether 9.33
    triethyl orthoformate 13.8
    p-tert-butyltoluene 7.57
    methyl 4-tert-butylbenzoate 20.86
    morpholine 32.46
    tert-butylamine 2.02
    n-dodecanol 3.47
    dimethoxymethane 28.22
    ethylene carbonate 22.04
    cyrene 26.7
    2-ethoxyethyl acetate 20.68
    2-ethylhexyl acetate 16.43
    1,2,4-trichlorobenzene 27.41
    4-methylpyridine 43.68
    dibutyl ether 7.76
    2,6-dimethyl-4-heptanol 4.29
    DEF 26.57
    dimethyl isosorbide 40.48
    tetrachloroethylene 22.61
    eugenol 24.29
    triacetin 19.33
    span 80 14.25
    1,4-butanediol 2.6
    1,1-dichloroethane 11.08
    2-methyl-1-pentanol 5.7
    methyl formate 15.27
    2-methyl-1-butanol 4.85
    n-decane 0.92
    butyronitrile 7.54
    3,7-dimethyl-1-octanol 5.58
    1-chlorooctane 4.07
    1-chlorotetradecane 2.42
    n-nonane 0.72
    undecane 0.79
    tert-butylcyclohexane 1.18
    cyclooctane 0.77
    cyclopentanol 9.58
    tetrahydropyran 23.48
    tert-amyl methyl ether 9.36
    2,5,8-trioxanonane 31.31
    1-hexene 3.28
    2-isopropoxyethanol 9.7
    2,2,2-trifluoroethanol 6.21
    methyl butyrate 18.73

    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