Thiiranepropanenitrile

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  • Identifiers

    CAS number
    54096-45-6

    Molecular formula
    C5H7NS

    SMILES
    C1C(S1)CCC#N

    Safety labels

  • Odor profile

    Fragrance
    Meaty 42.81%
    Roasted 35.46%
    Nutty 28.29%
    Sweet 28.25%
    Cooked 27.15%
    Floral 24.93%
    Fishy 24.57%
    Beefy 23.56%
    Popcorn 23.27%
    Savory 22.93%

     

    Flavor
    Bitter 35.72%
    Roasted 24.58%
    Nitrile 20.13%
    Scallion 19.68%
    Sulfurous 19.35%
    Alkaline 19.17%
    Bouillon 19.13%
    Shrimp 18.61%
    Taco 18.55%
    Cedarleaf 18.46%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.8

    pKa est.
    3.22 (weak acid)

    Molecular weight
    113.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    277°C

    Flash point

    • 88.64 ˚C est.

  • Synonyms

    • Thiiranepropanenitrile
    • 1-Cyano-3,4-epithiobutane
    • 54096-45-6
    • RefChem:932968
    • 3-(thiiran-2-yl)propanenitrile
    • 4,5-Epithiovaleronitrile
    • CYANO-3,4-EPITHIOBUTANE
    • Valeronitrile, 4,5-epithio-
    • 76786-81-7
    • NSC 322064
    • BRN 1362236
    • 4,5-Epithio-Valeronitrile
    • Thiiranepropanenitrile, 9CI
    • (+-)-ThIIranepropanenitrile
    • 5-18-06-00016 (Beilstein Handbook Reference)
    • SCHEMBL3500243
    • Thiiranepropanenitrile, (+-)-
    • DTXSID10998106
    • CHEBI:193948
    • ZAGXORSINWAUSP-UHFFFAOYSA-N
    • NSC322064
    • AKOS006276486
    • NSC-322064
    • DB-250377
    • 54096-45-6

  • Applications

    Thiiranepropanenitrile (CAS 54096-45-6) is primarily used as a reactive building block in organic synthesis. In industry it is commonly evaluated as an intermediate for pharmaceutical and agrochemical synthesis, providing a nitrile handle and a thiirane ring that can be opened or functionalized. It can act as a monomer or crosslinking component in specialty polymers and coatings, enabling rapid curing through thiirane ring opening or thiol-ene chemistries. It may also be used in adhesive formulations as a reactive component or resin modifier, and as a precursor to more complex functional polymers in electronics or advanced materials. Actual uses are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 108.34
    methanol 216.82
    isopropanol 55.47
    water 2.29
    ethyl acetate 159.96
    n-propanol 72.3
    acetone 370.35
    n-butanol 49.86
    acetonitrile 224.39
    DMF 959.34
    toluene 74.03
    isobutanol 41.24
    1,4-dioxane 338.91
    methyl acetate 203.82
    THF 338.04
    2-butanone 197.19
    n-pentanol 42.56
    sec-butanol 36.94
    n-hexane 2.5
    ethylene glycol 120.22
    NMP 509.65
    cyclohexane 9.86
    DMSO 871.26
    n-butyl acetate 109.01
    n-octanol 34.41
    chloroform 472.83
    n-propyl acetate 107.81
    acetic acid 271.93
    dichloromethane 412.45
    cyclohexanone 302.3
    propylene glycol 83.87
    isopropyl acetate 81.99
    DMAc 467.98
    2-ethoxyethanol 133.98
    isopentanol 39.71
    n-heptane 5.06
    ethyl formate 155.4
    1,2-dichloroethane 235.13
    n-hexanol 50.08
    2-methoxyethanol 266.91
    isobutyl acetate 63.65
    tetrachloromethane 52.85
    n-pentyl acetate 75.06
    transcutol 534.37
    n-heptanol 31.67
    ethylbenzene 29.21
    MIBK 76.88
    2-propoxyethanol 147.65
    tert-butanol 56.52
    MTBE 44.17
    2-butoxyethanol 92.31
    propionic acid 176.58
    o-xylene 42.27
    formic acid 211.88
    diethyl ether 57.37
    m-xylene 43.91
    p-xylene 41.61
    chlorobenzene 183.34
    dimethyl carbonate 128.86
    n-octane 2.36
    formamide 309.98
    cyclopentanone 439.32
    2-pentanone 136.68
    anisole 107.5
    cyclopentyl methyl ether 101.43
    gamma-butyrolactone 483.78
    1-methoxy-2-propanol 165.64
    pyridine 450.98
    3-pentanone 109.38
    furfural 586.6
    n-dodecane 2.91
    diethylene glycol 204.53
    diisopropyl ether 17.98
    tert-amyl alcohol 37.38
    acetylacetone 283.09
    n-hexadecane 3.45
    acetophenone 136.03
    methyl propionate 160.1
    isopentyl acetate 77.75
    trichloroethylene 608.76
    n-nonanol 31.27
    cyclohexanol 56.29
    benzyl alcohol 99.64
    2-ethylhexanol 31.44
    isooctanol 25.17
    dipropyl ether 45.17
    1,2-dichlorobenzene 161.3
    ethyl lactate 69.95
    propylene carbonate 223.05
    n-methylformamide 428.04
    2-pentanol 28.11
    n-pentane 2.6
    1-propoxy-2-propanol 98.21
    1-methoxy-2-propyl acetate 129.39
    2-(2-methoxypropoxy) propanol 102.52
    mesitylene 28.11
    ε-caprolactone 214.58
    p-cymene 24.76
    epichlorohydrin 351.87
    1,1,1-trichloroethane 183.26
    2-aminoethanol 111.62
    morpholine-4-carbaldehyde 523.98
    sulfolane 513.63
    2,2,4-trimethylpentane 2.05
    2-methyltetrahydrofuran 146.25
    n-hexyl acetate 85.36
    isooctane 2.04
    2-(2-butoxyethoxy)ethanol 148.34
    sec-butyl acetate 55.9
    tert-butyl acetate 81.86
    decalin 5.07
    glycerin 166.57
    diglyme 329.72
    acrylic acid 232.47
    isopropyl myristate 33.54
    n-butyric acid 149.25
    acetyl acetate 161.31
    di(2-ethylhexyl) phthalate 44.88
    ethyl propionate 81.04
    nitromethane 768.54
    1,2-diethoxyethane 129.28
    benzonitrile 196.39
    trioctyl phosphate 29.38
    1-bromopropane 64.87
    gamma-valerolactone 539.76
    n-decanol 23.37
    triethyl phosphate 42.64
    4-methyl-2-pentanol 20.59
    propionitrile 137.86
    vinylene carbonate 285.0
    1,1,2-trichlorotrifluoroethane 400.27
    DMS 143.56
    cumene 19.93
    2-octanol 21.28
    2-hexanone 97.14
    octyl acetate 42.57
    limonene 31.9
    1,2-dimethoxyethane 247.58
    ethyl orthosilicate 37.09
    tributyl phosphate 36.9
    diacetone alcohol 105.25
    N,N-dimethylaniline 64.32
    acrylonitrile 267.79
    aniline 110.25
    1,3-propanediol 120.52
    bromobenzene 184.73
    dibromomethane 200.41
    1,1,2,2-tetrachloroethane 384.61
    2-methyl-cyclohexyl acetate 59.26
    tetrabutyl urea 56.02
    diisobutyl methanol 24.84
    2-phenylethanol 87.62
    styrene 50.81
    dioctyl adipate 60.57
    dimethyl sulfate 265.72
    ethyl butyrate 75.75
    methyl lactate 130.44
    butyl lactate 74.64
    diethyl carbonate 60.82
    propanediol butyl ether 120.56
    triethyl orthoformate 55.15
    p-tert-butyltoluene 23.97
    methyl 4-tert-butylbenzoate 87.41
    morpholine 296.18
    tert-butylamine 28.54
    n-dodecanol 18.48
    dimethoxymethane 264.35
    ethylene carbonate 202.76
    cyrene 128.77
    2-ethoxyethyl acetate 138.03
    2-ethylhexyl acetate 62.59
    1,2,4-trichlorobenzene 191.23
    4-methylpyridine 274.48
    dibutyl ether 39.33
    2,6-dimethyl-4-heptanol 24.84
    DEF 179.6
    dimethyl isosorbide 176.38
    tetrachloroethylene 265.24
    eugenol 103.81
    triacetin 140.22
    span 80 92.13
    1,4-butanediol 57.77
    1,1-dichloroethane 188.17
    2-methyl-1-pentanol 32.23
    methyl formate 349.47
    2-methyl-1-butanol 31.54
    n-decane 4.23
    butyronitrile 102.25
    3,7-dimethyl-1-octanol 32.62
    1-chlorooctane 22.15
    1-chlorotetradecane 9.74
    n-nonane 3.63
    undecane 3.42
    tert-butylcyclohexane 4.4
    cyclooctane 3.23
    cyclopentanol 82.25
    tetrahydropyran 180.49
    tert-amyl methyl ether 30.22
    2,5,8-trioxanonane 221.18
    1-hexene 12.24
    2-isopropoxyethanol 83.21
    2,2,2-trifluoroethanol 139.62
    methyl butyrate 117.77

    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