3,6-Dimethyl-2(1H)-pyrazinethione

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  • Identifiers

    CAS number
    5788-49-8

    Molecular formula
    C6H8N2S

    SMILES
    CC1=CN=C(C(=S)N1)C

    Safety labels

  • Odor profile

    Fragrance
    Roasted 54.14%
    Nutty 43.44%
    Meaty 39.27%
    Odorless 39.02%
    Burnt 38.02%
    Coffee 29.28%
    Cooked 28.92%
    Cocoa 27.56%
    Hazelnut 27.27%
    Popcorn 27.14%

     

    Flavor
    Nutty 54.31%
    Cocoa 46.06%
    Roasted 40.81%
    Bitter 37.65%
    Coffee 37.09%
    Popcorn 36.74%
    Hazelnut 34.26%
    Musty 33.82%
    Roast 33.64%
    Chocolate 32.46%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.2

    pKa est.
    6.61 (neutral)

    Molecular weight
    140.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    347°C

    Flash point

    • 105.26 ˚C est.

  • Synonyms

    • 3,6-Dimethylpyrazine-2-thiol
    • 5788-49-8
    • Pyrazinethiol, 3,6-dimethyl-
    • 2(1H)-Pyrazinethione, 3,6-dimethyl-
    • 3,6-Dimethyl-2(1H)-pyrazinethione
    • N24YT9VQ3H
    • DTXSID30206598
    • RefChem:91784
    • 3,6-DMP-SH
    • DTXCID60129089
    • 3,6-dimethyl-1H-pyrazine-2-thione
    • 3,6-Dimethylpyrazine-2(1H)-thione
    • UNII-N24YT9VQ3H
    • SCHEMBL11325572
    • SCHEMBL11855109
    • 2,5-dimethyl-3-mercapto-pyrazine
    • AKOS014754173
    • 5788-49-8

  • Applications

    3,6-Dimethyl-2(1H)-pyrazinethione is primarily used as an intermediate in organic synthesis, providing a versatile building block for preparing more complex heterocyclic compounds in pharmaceutical and agrochemical research and development. It can serve as a precursor for pyrazin-based frameworks and functionalized derivatives, including potential ligands for catalysis and materials development. The sulfur-containing heterocycle may also be evaluated as an odor-active ingredient or fragrance intermediate in perfumery and flavor chemistry. In practice, applications are typically at the research and development stage and are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 47.12
    methanol 70.89
    isopropanol 41.52
    water 3.05
    ethyl acetate 42.81
    n-propanol 43.05
    acetone 115.94
    n-butanol 40.82
    acetonitrile 44.09
    DMF 187.51
    toluene 14.9
    isobutanol 37.02
    1,4-dioxane 89.8
    methyl acetate 61.79
    THF 138.66
    2-butanone 88.38
    n-pentanol 39.15
    sec-butanol 39.1
    n-hexane 2.4
    ethylene glycol 32.9
    NMP 159.15
    cyclohexane 1.49
    DMSO 220.07
    n-butyl acetate 40.7
    n-octanol 24.81
    chloroform 61.34
    n-propyl acetate 36.01
    acetic acid 47.15
    dichloromethane 63.58
    cyclohexanone 87.21
    propylene glycol 37.84
    isopropyl acetate 28.44
    DMAc 206.03
    2-ethoxyethanol 76.72
    isopentanol 36.58
    n-heptane 3.43
    ethyl formate 43.93
    1,2-dichloroethane 42.91
    n-hexanol 37.64
    2-methoxyethanol 100.73
    isobutyl acetate 30.01
    tetrachloromethane 12.28
    n-pentyl acetate 33.18
    transcutol 103.13
    n-heptanol 25.93
    ethylbenzene 11.73
    MIBK 38.11
    2-propoxyethanol 78.57
    tert-butanol 50.55
    MTBE 45.32
    2-butoxyethanol 52.95
    propionic acid 41.74
    o-xylene 15.94
    formic acid 29.11
    diethyl ether 31.19
    m-xylene 15.74
    p-xylene 18.25
    chlorobenzene 29.02
    dimethyl carbonate 30.16
    n-octane 2.24
    formamide 32.66
    cyclopentanone 129.66
    2-pentanone 58.11
    anisole 40.46
    cyclopentyl methyl ether 51.17
    gamma-butyrolactone 118.16
    1-methoxy-2-propanol 78.1
    pyridine 49.22
    3-pentanone 47.89
    furfural 119.35
    n-dodecane 2.38
    diethylene glycol 79.04
    diisopropyl ether 11.76
    tert-amyl alcohol 46.27
    acetylacetone 72.22
    n-hexadecane 2.61
    acetophenone 46.08
    methyl propionate 48.57
    isopentyl acetate 41.1
    trichloroethylene 81.65
    n-nonanol 22.5
    cyclohexanol 31.76
    benzyl alcohol 40.12
    2-ethylhexanol 26.61
    isooctanol 22.83
    dipropyl ether 24.81
    1,2-dichlorobenzene 31.81
    ethyl lactate 31.8
    propylene carbonate 62.46
    n-methylformamide 64.28
    2-pentanol 28.12
    n-pentane 2.18
    1-propoxy-2-propanol 57.4
    1-methoxy-2-propyl acetate 49.83
    2-(2-methoxypropoxy) propanol 52.55
    mesitylene 11.03
    ε-caprolactone 69.24
    p-cymene 14.58
    epichlorohydrin 113.64
    1,1,1-trichloroethane 42.47
    2-aminoethanol 40.49
    morpholine-4-carbaldehyde 141.54
    sulfolane 176.29
    2,2,4-trimethylpentane 3.24
    2-methyltetrahydrofuran 82.49
    n-hexyl acetate 39.55
    isooctane 2.45
    2-(2-butoxyethoxy)ethanol 59.92
    sec-butyl acetate 26.5
    tert-butyl acetate 34.26
    decalin 3.14
    glycerin 59.01
    diglyme 98.72
    acrylic acid 40.16
    isopropyl myristate 19.61
    n-butyric acid 44.58
    acetyl acetate 30.59
    di(2-ethylhexyl) phthalate 27.39
    ethyl propionate 31.57
    nitromethane 90.97
    1,2-diethoxyethane 44.81
    benzonitrile 42.32
    trioctyl phosphate 20.85
    1-bromopropane 24.8
    gamma-valerolactone 146.37
    n-decanol 18.69
    triethyl phosphate 24.59
    4-methyl-2-pentanol 21.05
    propionitrile 35.77
    vinylene carbonate 56.31
    1,1,2-trichlorotrifluoroethane 81.63
    DMS 40.48
    cumene 11.83
    2-octanol 20.34
    2-hexanone 50.1
    octyl acetate 26.07
    limonene 18.88
    1,2-dimethoxyethane 111.38
    ethyl orthosilicate 23.29
    tributyl phosphate 22.54
    diacetone alcohol 53.45
    N,N-dimethylaniline 33.93
    acrylonitrile 42.59
    aniline 30.8
    1,3-propanediol 49.85
    bromobenzene 24.06
    dibromomethane 38.37
    1,1,2,2-tetrachloroethane 71.2
    2-methyl-cyclohexyl acetate 33.51
    tetrabutyl urea 31.91
    diisobutyl methanol 17.63
    2-phenylethanol 41.03
    styrene 13.77
    dioctyl adipate 27.67
    dimethyl sulfate 68.02
    ethyl butyrate 30.87
    methyl lactate 42.39
    butyl lactate 35.06
    diethyl carbonate 24.12
    propanediol butyl ether 52.16
    triethyl orthoformate 26.68
    p-tert-butyltoluene 14.64
    methyl 4-tert-butylbenzoate 43.95
    morpholine 78.87
    tert-butylamine 27.24
    n-dodecanol 15.29
    dimethoxymethane 85.43
    ethylene carbonate 45.3
    cyrene 66.9
    2-ethoxyethyl acetate 45.2
    2-ethylhexyl acetate 33.98
    1,2,4-trichlorobenzene 41.64
    4-methylpyridine 61.26
    dibutyl ether 22.73
    2,6-dimethyl-4-heptanol 17.63
    DEF 70.65
    dimethyl isosorbide 81.48
    tetrachloroethylene 40.66
    eugenol 50.84
    triacetin 43.71
    span 80 43.62
    1,4-butanediol 35.5
    1,1-dichloroethane 45.64
    2-methyl-1-pentanol 36.87
    methyl formate 61.67
    2-methyl-1-butanol 36.65
    n-decane 3.53
    butyronitrile 37.73
    3,7-dimethyl-1-octanol 23.98
    1-chlorooctane 13.96
    1-chlorotetradecane 6.97
    n-nonane 3.22
    undecane 2.83
    tert-butylcyclohexane 3.98
    cyclooctane 1.07
    cyclopentanol 44.29
    tetrahydropyran 51.08
    tert-amyl methyl ether 37.89
    2,5,8-trioxanonane 75.38
    1-hexene 10.81
    2-isopropoxyethanol 55.95
    2,2,2-trifluoroethanol 30.88
    methyl butyrate 44.11

    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