Thenyl mercaptan

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  • Identifiers

    CAS number
    6258-63-5

    Molecular formula
    C5H6S2

    SMILES
    C1=CSC(=C1)CS

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 86.59%
    Meaty 74.82%
    Roasted 71.78%
    Coffee 62.56%
    Burnt 54.71%
    Savory 52.48%
    Garlic 50.09%
    Alliaceous 48.96%
    Beefy 47.46%
    Onion 47.35%

     

    Flavor
    Sulfurous 70.92%
    Sulfury 68.79%
    Roasted 64.63%
    Onion 62.9%
    Coffee 62.83%
    Meaty 56.63%
    Garlic 56.48%
    Sulfur 54.81%
    Fishy 49.41%
    Roast 43.14%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    6.62 (neutral)

    Molecular weight
    130.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point

    • 166.00 °C. @ 760.00 mm Hg

    Flash point

    • 51.89 ˚C est.

    Solubility expt.

    • slightly

  • Synonyms

    • 2-Thiophenemethanethiol
    • 2-Thenylmercaptan
    • 6258-63-5
    • 2-Thienylmethanethiol
    • Thenyl mercaptan
    • thiophen-2-ylmethanethiol
    • 2-(Mercaptomethyl)thiophene
    • Thiophene-2-methanethiol
    • (thiophen-2-yl)methanethiol
    • 2-thenylthiol
    • 2-thienylmethyl mercaptan
    • Thiophen-2-yl-methanethiol
    • MFCD00107135
    • 2-Thenyl mercaptan
    • 9JML279XS6
    • EINECS 228-394-1
    • CHEMBL152603
    • DTXSID40211618
    • thenylmercaptan
    • UNII-9JML279XS6
    • 2-Thiophenemethenethiol
    • 2-thienylmethylmercaptan
    • 2-thienyl methane thiol
    • SCHEMBL451481
    • DTXCID70134109
    • 2-Thienylmethanethiol, AldrichCPR
    • BDBM50121957
    • AKOS015897365
    • BS-53366
    • SY052541
    • DB-000171
    • CS-0197334
    • NS00022554
    • T2613
    • T72725
    • EN300-1289530
    • Q27272638

  • Applications

    Thenyl mercaptan (CAS 6258-63-5) is a sulfur-containing aromatic thiol widely used as a fragrance/odorant component in perfumery, cosmetics, and household products, and as an odorant additive for natural gas and LPG to provide a detectable smell. It serves as an intermediate in organic synthesis for the preparation of sulfur-containing building blocks such as thioethers and thioesters, supporting the production of fine chemicals, pharmaceuticals, and agrochemicals. In coatings and adhesives, it can act as a curing agent for epoxy systems and as a reactive thiol to enable thiol-ene polymerization, contributing to crosslinking and performance in coatings, sealants, and adhesives. It may also function as a chain-transfer agent in radical polymerizations, helping to control molecular weight in polymer formulations. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 154.61
    methanol 170.25
    isopropanol 90.55
    water 1.16
    ethyl acetate 153.03
    n-propanol 118.95
    acetone 205.94
    n-butanol 122.58
    acetonitrile 91.5
    DMF 219.59
    toluene 137.22
    isobutanol 79.0
    1,4-dioxane 382.78
    methyl acetate 134.5
    THF 438.92
    2-butanone 157.74
    n-pentanol 122.89
    sec-butanol 83.27
    n-hexane 26.31
    ethylene glycol 44.84
    NMP 245.0
    cyclohexane 41.43
    DMSO 268.05
    n-butyl acetate 183.1
    n-octanol 72.6
    chloroform 393.76
    n-propyl acetate 128.94
    acetic acid 144.27
    dichloromethane 320.87
    cyclohexanone 264.32
    propylene glycol 38.38
    isopropyl acetate 103.12
    DMAc 173.42
    2-ethoxyethanol 196.19
    isopentanol 105.45
    n-heptane 46.54
    ethyl formate 99.04
    1,2-dichloroethane 203.28
    n-hexanol 140.45
    2-methoxyethanol 239.49
    isobutyl acetate 97.41
    tetrachloromethane 94.44
    n-pentyl acetate 106.09
    transcutol 632.13
    n-heptanol 77.81
    ethylbenzene 54.28
    MIBK 118.86
    2-propoxyethanol 231.67
    tert-butanol 113.44
    MTBE 114.68
    2-butoxyethanol 147.4
    propionic acid 90.01
    o-xylene 70.89
    formic acid 64.31
    diethyl ether 199.84
    m-xylene 84.25
    p-xylene 65.21
    chlorobenzene 149.93
    dimethyl carbonate 62.64
    n-octane 16.4
    formamide 90.55
    cyclopentanone 264.69
    2-pentanone 157.61
    anisole 145.79
    cyclopentyl methyl ether 197.61
    gamma-butyrolactone 228.91
    1-methoxy-2-propanol 170.38
    pyridine 263.99
    3-pentanone 123.73
    furfural 286.25
    n-dodecane 13.05
    diethylene glycol 182.41
    diisopropyl ether 73.35
    tert-amyl alcohol 90.76
    acetylacetone 192.56
    n-hexadecane 14.79
    acetophenone 134.09
    methyl propionate 107.74
    isopentyl acetate 133.9
    trichloroethylene 358.79
    n-nonanol 70.98
    cyclohexanol 109.22
    benzyl alcohol 118.03
    2-ethylhexanol 98.25
    isooctanol 65.52
    dipropyl ether 160.03
    1,2-dichlorobenzene 129.08
    ethyl lactate 59.07
    propylene carbonate 130.26
    n-methylformamide 103.5
    2-pentanol 88.82
    n-pentane 31.93
    1-propoxy-2-propanol 178.44
    1-methoxy-2-propyl acetate 169.66
    2-(2-methoxypropoxy) propanol 166.96
    mesitylene 59.92
    ε-caprolactone 200.24
    p-cymene 58.79
    epichlorohydrin 268.44
    1,1,1-trichloroethane 189.33
    2-aminoethanol 73.04
    morpholine-4-carbaldehyde 317.71
    sulfolane 247.1
    2,2,4-trimethylpentane 16.68
    2-methyltetrahydrofuran 253.83
    n-hexyl acetate 119.47
    isooctane 17.69
    2-(2-butoxyethoxy)ethanol 222.49
    sec-butyl acetate 92.64
    tert-butyl acetate 128.4
    decalin 23.49
    glycerin 72.2
    diglyme 389.82
    acrylic acid 86.77
    isopropyl myristate 68.4
    n-butyric acid 129.03
    acetyl acetate 113.94
    di(2-ethylhexyl) phthalate 67.11
    ethyl propionate 90.34
    nitromethane 184.94
    1,2-diethoxyethane 267.36
    benzonitrile 139.73
    trioctyl phosphate 47.71
    1-bromopropane 135.5
    gamma-valerolactone 348.07
    n-decanol 57.16
    triethyl phosphate 63.13
    4-methyl-2-pentanol 66.91
    propionitrile 88.11
    vinylene carbonate 143.13
    1,1,2-trichlorotrifluoroethane 210.42
    DMS 100.77
    cumene 46.71
    2-octanol 52.29
    2-hexanone 138.68
    octyl acetate 77.44
    limonene 89.31
    1,2-dimethoxyethane 302.55
    ethyl orthosilicate 68.95
    tributyl phosphate 57.44
    diacetone alcohol 135.67
    N,N-dimethylaniline 103.98
    acrylonitrile 97.33
    aniline 136.28
    1,3-propanediol 108.63
    bromobenzene 155.65
    dibromomethane 230.75
    1,1,2,2-tetrachloroethane 250.44
    2-methyl-cyclohexyl acetate 102.82
    tetrabutyl urea 76.07
    diisobutyl methanol 71.87
    2-phenylethanol 132.83
    styrene 78.57
    dioctyl adipate 89.75
    dimethyl sulfate 94.63
    ethyl butyrate 124.58
    methyl lactate 64.05
    butyl lactate 77.27
    diethyl carbonate 73.68
    propanediol butyl ether 107.55
    triethyl orthoformate 99.35
    p-tert-butyltoluene 59.62
    methyl 4-tert-butylbenzoate 114.67
    morpholine 328.26
    tert-butylamine 78.28
    n-dodecanol 48.75
    dimethoxymethane 220.99
    ethylene carbonate 120.25
    cyrene 158.48
    2-ethoxyethyl acetate 159.91
    2-ethylhexyl acetate 119.21
    1,2,4-trichlorobenzene 158.43
    4-methylpyridine 216.64
    dibutyl ether 113.42
    2,6-dimethyl-4-heptanol 71.87
    DEF 152.74
    dimethyl isosorbide 254.94
    tetrachloroethylene 206.85
    eugenol 133.77
    triacetin 134.41
    span 80 140.09
    1,4-butanediol 59.6
    1,1-dichloroethane 179.55
    2-methyl-1-pentanol 103.4
    methyl formate 81.03
    2-methyl-1-butanol 88.98
    n-decane 19.97
    butyronitrile 109.7
    3,7-dimethyl-1-octanol 77.76
    1-chlorooctane 56.36
    1-chlorotetradecane 30.48
    n-nonane 19.44
    undecane 15.42
    tert-butylcyclohexane 23.23
    cyclooctane 20.57
    cyclopentanol 107.54
    tetrahydropyran 293.38
    tert-amyl methyl ether 97.9
    2,5,8-trioxanonane 313.73
    1-hexene 71.53
    2-isopropoxyethanol 153.12
    2,2,2-trifluoroethanol 63.47
    methyl butyrate 115.42

    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