Methylthioacetonitrile

Overview IFRA Request a quote

  • Identifiers

    CAS number
    35120-10-6

    Molecular formula
    C3H5NS

    SMILES
    CSCC#N

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 60.39%
    Onion 57.58%
    Garlic 52.06%
    Alliaceous 39.09%
    Meaty 38.59%
    Cooked 35.12%
    Pungent 34.83%
    Vegetable 32.84%
    Savory 32.84%
    Cabbage 32.77%

     

    Flavor
    Onion 38.78%
    Sulfurous 37.64%
    Garlic 33.27%
    Roasted 31.68%
    Sulfur 29.98%
    Cooked 29.7%
    Alliaceous 28.78%
    Sulfury 28.5%
    Meaty 28.46%
    Horseradish 23.63%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.7

    pKa est.
    5.86 (weak acid)

    Molecular weight
    87.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    184°C

    Flash point

    • 47.34 ˚C est.

  • Synonyms

    • 35120-10-6
    • Methylthioacetonitrile
    • EINECS 252-383-0
    • DTXSID30188623
    • NSC 207831
    • RefChem:818714
    • DTXCID90111114
    • 252-383-0
    • InChI=1/C3H5NS/c1-5-3-2-4/h3H2,1H
    • (Methylthio)acetonitrile
    • 2-(methylsulfanyl)acetonitrile
    • (Methylthio)-acetonitrile
    • 2-methylsulfanylacetonitrile
    • Acetonitrile, (methylthio)-
    • MFCD00001925
    • (Methylsulfanyl)acetonitrile
    • NSC207831
    • CH3SCH2CN
    • (Methylsulfanyl)acetonitrile #
    • (Methylthio)acetonitrile, 99%
    • SCHEMBL2407921
    • SCHEMBL2416717
    • AKOS005255357
    • NSC-207831
    • SY049663
    • CS-0204347
    • M0941
    • NS00029778
    • EN300-64959
    • D91408
    • 35120-10-6

  • Applications

    Methylthioacetonitrile (CAS 35120-10-6) is primarily used as an organic synthesis intermediate. It provides a thioether-containing, nitrile-bearing building block that can be elaborated into sulfur-containing motifs and nitrile-functional intermediates, supporting downstream transformations in pharmaceutical and agrochemical research. It also serves as a feedstock for preparing thioether-functional monomers and crosslinkers used in specialty polymers, coatings, and inks. In broader industrial manufacturing, it is encountered as a versatile precursor for introducing the methylthioacetonitrile fragment into larger molecules under appropriate conditions, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 91.83
    methanol 152.72
    isopropanol 60.13
    water 21.09
    ethyl acetate 73.65
    n-propanol 67.1
    acetone 270.22
    n-butanol 45.68
    acetonitrile 132.75
    DMF 340.58
    toluene 27.61
    isobutanol 47.77
    1,4-dioxane 187.83
    methyl acetate 113.78
    THF 273.83
    2-butanone 121.84
    n-pentanol 36.02
    sec-butanol 45.63
    n-hexane 12.2
    ethylene glycol 121.9
    NMP 450.01
    cyclohexane 33.88
    DMSO 391.49
    n-butyl acetate 84.84
    n-octanol 57.42
    chloroform 245.43
    n-propyl acetate 57.83
    acetic acid 423.53
    dichloromethane 171.03
    cyclohexanone 220.74
    propylene glycol 92.86
    isopropyl acetate 43.84
    DMAc 218.94
    2-ethoxyethanol 79.92
    isopentanol 32.07
    n-heptane 23.91
    ethyl formate 64.41
    1,2-dichloroethane 108.57
    n-hexanol 65.5
    2-methoxyethanol 139.16
    isobutyl acetate 41.92
    tetrachloromethane 47.6
    n-pentyl acetate 59.9
    transcutol 338.87
    n-heptanol 45.57
    ethylbenzene 19.43
    MIBK 43.15
    2-propoxyethanol 131.77
    tert-butanol 76.25
    MTBE 40.08
    2-butoxyethanol 88.63
    propionic acid 167.17
    o-xylene 29.66
    formic acid 195.89
    diethyl ether 45.56
    m-xylene 24.66
    p-xylene 30.5
    chlorobenzene 83.01
    dimethyl carbonate 57.48
    n-octane 8.12
    formamide 188.11
    cyclopentanone 329.25
    2-pentanone 73.41
    anisole 63.64
    cyclopentyl methyl ether 101.51
    gamma-butyrolactone 347.26
    1-methoxy-2-propanol 110.07
    pyridine 160.89
    3-pentanone 76.55
    furfural 324.7
    n-dodecane 8.15
    diethylene glycol 156.65
    diisopropyl ether 17.49
    tert-amyl alcohol 54.96
    acetylacetone 127.6
    n-hexadecane 9.13
    acetophenone 82.69
    methyl propionate 82.61
    isopentyl acetate 67.88
    trichloroethylene 260.3
    n-nonanol 51.88
    cyclohexanol 80.57
    benzyl alcohol 60.2
    2-ethylhexanol 50.29
    isooctanol 37.25
    dipropyl ether 62.77
    1,2-dichlorobenzene 96.21
    ethyl lactate 60.69
    propylene carbonate 161.34
    n-methylformamide 161.6
    2-pentanol 31.55
    n-pentane 9.94
    1-propoxy-2-propanol 108.41
    1-methoxy-2-propyl acetate 96.08
    2-(2-methoxypropoxy) propanol 122.86
    mesitylene 20.21
    ε-caprolactone 165.17
    p-cymene 34.17
    epichlorohydrin 192.89
    1,1,1-trichloroethane 124.6
    2-aminoethanol 110.15
    morpholine-4-carbaldehyde 299.22
    sulfolane 468.08
    2,2,4-trimethylpentane 6.37
    2-methyltetrahydrofuran 146.32
    n-hexyl acetate 94.15
    isooctane 4.72
    2-(2-butoxyethoxy)ethanol 143.91
    sec-butyl acetate 35.41
    tert-butyl acetate 59.18
    decalin 14.97
    glycerin 161.75
    diglyme 231.05
    acrylic acid 226.48
    isopropyl myristate 48.17
    n-butyric acid 116.51
    acetyl acetate 83.1
    di(2-ethylhexyl) phthalate 62.61
    ethyl propionate 54.11
    nitromethane 471.94
    1,2-diethoxyethane 79.95
    benzonitrile 91.72
    trioctyl phosphate 45.99
    1-bromopropane 44.11
    gamma-valerolactone 311.43
    n-decanol 41.25
    triethyl phosphate 48.93
    4-methyl-2-pentanol 20.91
    propionitrile 69.87
    vinylene carbonate 161.48
    1,1,2-trichlorotrifluoroethane 256.7
    DMS 111.34
    cumene 20.19
    2-octanol 31.68
    2-hexanone 59.62
    octyl acetate 67.45
    limonene 54.82
    1,2-dimethoxyethane 108.46
    ethyl orthosilicate 43.58
    tributyl phosphate 54.12
    diacetone alcohol 89.13
    N,N-dimethylaniline 52.69
    acrylonitrile 118.58
    aniline 71.85
    1,3-propanediol 84.09
    bromobenzene 69.16
    dibromomethane 107.79
    1,1,2,2-tetrachloroethane 207.73
    2-methyl-cyclohexyl acetate 79.67
    tetrabutyl urea 80.09
    diisobutyl methanol 33.26
    2-phenylethanol 81.03
    styrene 27.58
    dioctyl adipate 89.76
    dimethyl sulfate 121.6
    ethyl butyrate 65.51
    methyl lactate 93.41
    butyl lactate 73.62
    diethyl carbonate 53.8
    propanediol butyl ether 115.12
    triethyl orthoformate 55.77
    p-tert-butyltoluene 33.49
    methyl 4-tert-butylbenzoate 109.58
    morpholine 175.68
    tert-butylamine 46.35
    n-dodecanol 34.87
    dimethoxymethane 104.55
    ethylene carbonate 113.42
    cyrene 138.61
    2-ethoxyethyl acetate 89.4
    2-ethylhexyl acetate 58.23
    1,2,4-trichlorobenzene 133.06
    4-methylpyridine 101.16
    dibutyl ether 49.56
    2,6-dimethyl-4-heptanol 33.26
    DEF 92.45
    dimethyl isosorbide 190.15
    tetrachloroethylene 166.0
    eugenol 113.35
    triacetin 146.84
    span 80 138.07
    1,4-butanediol 47.1
    1,1-dichloroethane 100.11
    2-methyl-1-pentanol 28.3
    methyl formate 126.82
    2-methyl-1-butanol 34.95
    n-decane 11.54
    butyronitrile 49.85
    3,7-dimethyl-1-octanol 49.72
    1-chlorooctane 38.13
    1-chlorotetradecane 20.61
    n-nonane 11.23
    undecane 9.38
    tert-butylcyclohexane 12.8
    cyclooctane 10.82
    cyclopentanol 119.45
    tetrahydropyran 136.63
    tert-amyl methyl ether 34.07
    2,5,8-trioxanonane 205.78
    1-hexene 24.21
    2-isopropoxyethanol 59.22
    2,2,2-trifluoroethanol 171.61
    methyl butyrate 67.98

    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