1-Cyano-2,3-epithiopropane

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  • Identifiers

    CAS number
    58130-93-1

    Molecular formula
    C4H5NS

    SMILES
    C1C(S1)CC#N

    Safety labels

  • Odor profile

    Fragrance
    Meaty 44.87%
    Roasted 36.07%
    Sulfurous 28.52%
    Cooked 27.49%
    Nutty 27.4%
    Sweet 25.71%
    Beefy 24.92%
    Onion 23.54%
    Savory 22.64%
    Popcorn 21.98%

     

    Flavor
    Bitter 47.43%
    Roasted 28.11%
    Nitrile 20.08%
    Scallion 19.69%
    Cooked 18.94%
    Taco 18.91%
    Alkaline 18.87%
    Bouillon 18.76%
    Shrimp 18.38%
    Odorless 18.33%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.4

    pKa est.
    3.26 (weak acid)

    Molecular weight
    99.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    246°C

    Flash point

    • 73.11 ˚C est.

  • Synonyms

    • 3,4-Epithiobutanenitrile
    • 1-Cyano-2,3-epithiopropane
    • 58130-93-1
    • RefChem:907551
    • Thiiraneacetonitrile
    • 2-(thiiran-2-yl)acetonitrile
    • (+-)-Thiiraneacetonitrile
    • Thiirane-2-acetonitrile
    • Thiiraneacetonitrile, (+-)-
    • (Cyanomethyl)thiirane
    • Thiiraneacetonitrile, 9CI
    • (Thiiran-2-yl)acetonitrile
    • SCHEMBL3671571
    • DTXSID20973702
    • BKIZJNMVTRYGSW-UHFFFAOYSA-N
    • CHEBI:183064
    • 76786-80-6
    • DB-252057
    • C22643
    • 58130-93-1

  • Applications

    1-Cyano-2,3-epithiopropane (CAS 58130-93-1) is primarily used as an organic synthesis intermediate, enabling introduction of nitrile and epithio functionalities into molecular frameworks. It can function as a reactive monomer or crosslinking agent in specialty polymers and coatings, contributing to advances in nitrile-containing polymers and sulfur-containing linkages. It also serves as a precursor to sulfur-containing building blocks (thioether linkers) for materials chemistry and as a synthetic building block in pharmaceutical and agrochemical research. In industry, it may be evaluated for use in electronics-related materials and adhesives as a nitrile/epithio-containing precursor, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 55.52
    methanol 84.27
    isopropanol 33.99
    water 4.16
    ethyl acetate 67.9
    n-propanol 40.31
    acetone 200.46
    n-butanol 30.21
    acetonitrile 102.41
    DMF 305.21
    toluene 22.85
    isobutanol 27.76
    1,4-dioxane 156.83
    methyl acetate 100.04
    THF 202.96
    2-butanone 103.81
    n-pentanol 29.96
    sec-butanol 26.21
    n-hexane 3.26
    ethylene glycol 66.03
    NMP 295.72
    cyclohexane 10.42
    DMSO 380.66
    n-butyl acetate 69.5
    n-octanol 30.94
    chloroform 218.6
    n-propyl acetate 66.5
    acetic acid 250.0
    dichloromethane 177.92
    cyclohexanone 179.01
    propylene glycol 53.33
    isopropyl acetate 44.74
    DMAc 178.69
    2-ethoxyethanol 74.31
    isopentanol 25.12
    n-heptane 5.62
    ethyl formate 70.8
    1,2-dichloroethane 108.16
    n-hexanol 35.63
    2-methoxyethanol 107.22
    isobutyl acetate 43.19
    tetrachloromethane 23.48
    n-pentyl acetate 50.44
    transcutol 325.31
    n-heptanol 24.98
    ethylbenzene 14.13
    MIBK 46.6
    2-propoxyethanol 86.57
    tert-butanol 37.16
    MTBE 24.19
    2-butoxyethanol 62.57
    propionic acid 113.8
    o-xylene 18.14
    formic acid 135.06
    diethyl ether 30.78
    m-xylene 17.95
    p-xylene 23.02
    chlorobenzene 83.85
    dimethyl carbonate 59.06
    n-octane 2.46
    formamide 159.62
    cyclopentanone 269.38
    2-pentanone 71.88
    anisole 60.68
    cyclopentyl methyl ether 70.16
    gamma-butyrolactone 293.9
    1-methoxy-2-propanol 80.44
    pyridine 171.54
    3-pentanone 61.42
    furfural 347.49
    n-dodecane 2.94
    diethylene glycol 118.3
    diisopropyl ether 12.66
    tert-amyl alcohol 26.29
    acetylacetone 139.52
    n-hexadecane 3.33
    acetophenone 85.67
    methyl propionate 71.64
    isopentyl acetate 55.36
    trichloroethylene 283.81
    n-nonanol 27.52
    cyclohexanol 46.67
    benzyl alcohol 60.46
    2-ethylhexanol 27.16
    isooctanol 21.49
    dipropyl ether 33.17
    1,2-dichlorobenzene 89.31
    ethyl lactate 53.96
    propylene carbonate 149.54
    n-methylformamide 140.65
    2-pentanol 20.85
    n-pentane 2.88
    1-propoxy-2-propanol 68.26
    1-methoxy-2-propyl acetate 85.11
    2-(2-methoxypropoxy) propanol 81.11
    mesitylene 13.82
    ε-caprolactone 138.33
    p-cymene 19.12
    epichlorohydrin 204.06
    1,1,1-trichloroethane 90.13
    2-aminoethanol 61.24
    morpholine-4-carbaldehyde 266.23
    sulfolane 352.95
    2,2,4-trimethylpentane 2.41
    2-methyltetrahydrofuran 101.7
    n-hexyl acetate 71.23
    isooctane 2.34
    2-(2-butoxyethoxy)ethanol 105.42
    sec-butyl acetate 40.25
    tert-butyl acetate 52.54
    decalin 5.31
    glycerin 98.2
    diglyme 196.54
    acrylic acid 163.03
    isopropyl myristate 30.84
    n-butyric acid 89.03
    acetyl acetate 80.83
    di(2-ethylhexyl) phthalate 41.98
    ethyl propionate 52.29
    nitromethane 386.25
    1,2-diethoxyethane 72.9
    benzonitrile 103.7
    trioctyl phosphate 28.6
    1-bromopropane 34.15
    gamma-valerolactone 300.49
    n-decanol 21.59
    triethyl phosphate 37.58
    4-methyl-2-pentanol 16.74
    propionitrile 58.29
    vinylene carbonate 170.31
    1,1,2-trichlorotrifluoroethane 241.75
    DMS 93.64
    cumene 13.01
    2-octanol 18.03
    2-hexanone 64.16
    octyl acetate 41.18
    limonene 28.16
    1,2-dimethoxyethane 112.08
    ethyl orthosilicate 31.46
    tributyl phosphate 37.02
    diacetone alcohol 72.85
    N,N-dimethylaniline 42.74
    acrylonitrile 107.81
    aniline 58.03
    1,3-propanediol 57.97
    bromobenzene 75.45
    dibromomethane 95.36
    1,1,2,2-tetrachloroethane 202.36
    2-methyl-cyclohexyl acetate 58.86
    tetrabutyl urea 50.6
    diisobutyl methanol 20.51
    2-phenylethanol 61.99
    styrene 23.85
    dioctyl adipate 60.3
    dimethyl sulfate 121.45
    ethyl butyrate 56.81
    methyl lactate 76.11
    butyl lactate 55.38
    diethyl carbonate 46.26
    propanediol butyl ether 84.93
    triethyl orthoformate 45.04
    p-tert-butyltoluene 17.83
    methyl 4-tert-butylbenzoate 74.85
    morpholine 140.56
    tert-butylamine 20.62
    n-dodecanol 17.65
    dimethoxymethane 92.49
    ethylene carbonate 118.05
    cyrene 115.03
    2-ethoxyethyl acetate 83.15
    2-ethylhexyl acetate 46.26
    1,2,4-trichlorobenzene 123.6
    4-methylpyridine 103.01
    dibutyl ether 31.27
    2,6-dimethyl-4-heptanol 20.51
    DEF 86.36
    dimethyl isosorbide 143.34
    tetrachloroethylene 133.82
    eugenol 82.8
    triacetin 116.61
    span 80 82.05
    1,4-butanediol 37.84
    1,1-dichloroethane 84.52
    2-methyl-1-pentanol 24.35
    methyl formate 128.3
    2-methyl-1-butanol 23.22
    n-decane 4.08
    butyronitrile 47.04
    3,7-dimethyl-1-octanol 28.99
    1-chlorooctane 20.04
    1-chlorotetradecane 9.47
    n-nonane 3.65
    undecane 3.34
    tert-butylcyclohexane 4.32
    cyclooctane 3.25
    cyclopentanol 69.64
    tetrahydropyran 98.42
    tert-amyl methyl ether 21.5
    2,5,8-trioxanonane 153.01
    1-hexene 11.61
    2-isopropoxyethanol 56.02
    2,2,2-trifluoroethanol 112.88
    methyl butyrate 71.87

    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