3-(Methylthio)thiophene

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  • Identifiers

    CAS number
    20731-74-2

    Molecular formula
    C5H6S2

    SMILES
    CSC1=CSC=C1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 78.48%
    Meaty 65.11%
    Roasted 62.56%
    Coffee 52.2%
    Onion 51.91%
    Garlic 51.73%
    Alliaceous 46.97%
    Savory 46.95%
    Burnt 45.92%
    Beefy 41.4%

     

    Flavor
    Onion 57.15%
    Sulfurous 56.9%
    Sulfury 51.26%
    Garlic 50.33%
    Meaty 50.03%
    Roasted 48.16%
    Sulfur 46.08%
    Vegetable 43.95%
    Alliaceous 42.15%
    Coffee 40.05%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    4.91 (weak acid)

    Molecular weight
    130.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    199°C

    Flash point

    • 59.36 ˚C est.

  • Synonyms

    • 3-(Methylthio)thiophene
    • 20731-74-2
    • 3-(Methylsulfanyl)thiophene
    • Thiophene, 3-(methylthio)-
    • 3-Thienylmethylsulfide
    • Methyl 3-thienyl sulfide
    • DTXSID10334146
    • RefChem:92689
    • 3-(methylthio)-3-thiophene
    • DTXCID20285236
    • 606-615-6
    • InChI=1/C5H6S2/c1-6-5-2-3-7-4-5/h2-4H,1H
    • OTYBVBDWIKXFDO-UHFFFAOYSA-N
    • 3-methylsulfanylthiophene
    • Thiophene,3-(methylthio)-
    • MFCD00068009
    • 3-methylthiothiophene
    • Methyl-3-thienylsulfide
    • 3-(Methylthio)-Thiophene
    • 3-(Methylthio)thiophene, 9CI
    • orb2893636
    • SCHEMBL1146007
    • SCHEMBL1146010
    • SCHEMBL3134651
    • SCHEMBL11764863
    • SCHEMBL28140585
    • SBB055747
    • AKOS025116858
    • PS-4393
    • SY008182
    • DB-045352
    • CS-0186718
    • D97361
    • EN300-330364
    • 20731-74-2

  • Applications

    3-(Methylthio)thiophene (CAS 20731-74-2) is a synthetic intermediate used to access substituted thiophene derivatives in pharmaceutical and agrochemical research; in fragrance applications, it serves as an odorant component for developing distinctive aroma profiles; in polymer and electronic materials, it acts as a building block for thiophene-based polymers and conductive compounds; in industrial manufacturing, it is employed as a specialty intermediate for synthesizing thiophene-containing materials used in coatings, inks, and other specialized formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 368.06
    methanol 309.59
    isopropanol 216.7
    water 0.9
    ethyl acetate 607.77
    n-propanol 284.23
    acetone 702.26
    n-butanol 313.62
    acetonitrile 349.89
    DMF 455.4
    toluene 662.75
    isobutanol 201.64
    1,4-dioxane 1349.54
    methyl acetate 439.88
    THF 1475.71
    2-butanone 507.94
    n-pentanol 268.5
    sec-butanol 205.65
    n-hexane 115.94
    ethylene glycol 58.76
    NMP 616.99
    cyclohexane 260.79
    DMSO 582.62
    n-butyl acetate 654.98
    n-octanol 175.88
    chloroform 1405.51
    n-propyl acetate 398.02
    acetic acid 317.5
    dichloromethane 1216.04
    cyclohexanone 1034.66
    propylene glycol 65.55
    isopropyl acetate 336.75
    DMAc 344.8
    2-ethoxyethanol 417.53
    isopentanol 250.07
    n-heptane 196.14
    ethyl formate 349.73
    1,2-dichloroethane 752.44
    n-hexanol 386.8
    2-methoxyethanol 499.55
    isobutyl acetate 260.56
    tetrachloromethane 374.22
    n-pentyl acetate 332.75
    transcutol 1222.95
    n-heptanol 188.41
    ethylbenzene 188.74
    MIBK 326.38
    2-propoxyethanol 557.37
    tert-butanol 274.24
    MTBE 342.21
    2-butoxyethanol 321.72
    propionic acid 225.77
    o-xylene 258.96
    formic acid 104.34
    diethyl ether 721.42
    m-xylene 321.63
    p-xylene 208.15
    chlorobenzene 616.26
    dimethyl carbonate 183.16
    n-octane 60.9
    formamide 177.78
    cyclopentanone 947.77
    2-pentanone 546.37
    anisole 409.52
    cyclopentyl methyl ether 764.15
    gamma-butyrolactone 813.74
    1-methoxy-2-propanol 355.88
    pyridine 1005.15
    3-pentanone 419.43
    furfural 796.24
    n-dodecane 38.94
    diethylene glycol 311.04
    diisopropyl ether 235.67
    tert-amyl alcohol 228.95
    acetylacetone 617.0
    n-hexadecane 45.07
    acetophenone 330.48
    methyl propionate 364.66
    isopentyl acetate 433.48
    trichloroethylene 1259.5
    n-nonanol 169.11
    cyclohexanol 390.84
    benzyl alcohol 282.25
    2-ethylhexanol 279.21
    isooctanol 156.26
    dipropyl ether 564.84
    1,2-dichlorobenzene 456.06
    ethyl lactate 123.97
    propylene carbonate 434.21
    n-methylformamide 256.88
    2-pentanol 230.98
    n-pentane 134.79
    1-propoxy-2-propanol 454.67
    1-methoxy-2-propyl acetate 499.28
    2-(2-methoxypropoxy) propanol 293.28
    mesitylene 205.67
    ε-caprolactone 749.34
    p-cymene 181.94
    epichlorohydrin 946.89
    1,1,1-trichloroethane 761.51
    2-aminoethanol 115.59
    morpholine-4-carbaldehyde 803.43
    sulfolane 701.77
    2,2,4-trimethylpentane 54.63
    2-methyltetrahydrofuran 1023.61
    n-hexyl acetate 340.05
    isooctane 57.9
    2-(2-butoxyethoxy)ethanol 434.45
    sec-butyl acetate 256.25
    tert-butyl acetate 373.6
    decalin 95.64
    glycerin 109.13
    diglyme 815.29
    acrylic acid 195.29
    isopropyl myristate 168.88
    n-butyric acid 403.98
    acetyl acetate 388.55
    di(2-ethylhexyl) phthalate 139.09
    ethyl propionate 276.83
    nitromethane 552.31
    1,2-diethoxyethane 743.73
    benzonitrile 406.78
    trioctyl phosphate 105.57
    1-bromopropane 526.04
    gamma-valerolactone 1147.35
    n-decanol 132.55
    triethyl phosphate 161.81
    4-methyl-2-pentanol 149.88
    propionitrile 271.98
    vinylene carbonate 471.42
    1,1,2-trichlorotrifluoroethane 498.7
    DMS 249.89
    cumene 127.0
    2-octanol 130.65
    2-hexanone 397.83
    octyl acetate 199.7
    limonene 293.96
    1,2-dimethoxyethane 686.38
    ethyl orthosilicate 172.59
    tributyl phosphate 128.72
    diacetone alcohol 313.87
    N,N-dimethylaniline 245.37
    acrylonitrile 285.16
    aniline 464.33
    1,3-propanediol 219.0
    bromobenzene 713.88
    dibromomethane 909.81
    1,1,2,2-tetrachloroethane 817.49
    2-methyl-cyclohexyl acetate 285.9
    tetrabutyl urea 167.28
    diisobutyl methanol 180.09
    2-phenylethanol 350.56
    styrene 289.98
    dioctyl adipate 210.31
    dimethyl sulfate 227.87
    ethyl butyrate 408.82
    methyl lactate 134.94
    butyl lactate 183.95
    diethyl carbonate 231.51
    propanediol butyl ether 202.69
    triethyl orthoformate 287.98
    p-tert-butyltoluene 176.05
    methyl 4-tert-butylbenzoate 259.95
    morpholine 1084.25
    tert-butylamine 207.13
    n-dodecanol 110.65
    dimethoxymethane 557.63
    ethylene carbonate 427.18
    cyrene 303.8
    2-ethoxyethyl acetate 449.73
    2-ethylhexyl acetate 400.46
    1,2,4-trichlorobenzene 480.27
    4-methylpyridine 850.14
    dibutyl ether 340.63
    2,6-dimethyl-4-heptanol 180.09
    DEF 474.62
    dimethyl isosorbide 553.66
    tetrachloroethylene 699.68
    eugenol 271.52
    triacetin 282.19
    span 80 281.68
    1,4-butanediol 107.29
    1,1-dichloroethane 699.87
    2-methyl-1-pentanol 227.19
    methyl formate 226.96
    2-methyl-1-butanol 226.43
    n-decane 64.86
    butyronitrile 378.19
    3,7-dimethyl-1-octanol 178.23
    1-chlorooctane 179.41
    1-chlorotetradecane 85.56
    n-nonane 67.48
    undecane 48.01
    tert-butylcyclohexane 79.6
    cyclooctane 118.43
    cyclopentanol 329.18
    tetrahydropyran 1244.93
    tert-amyl methyl ether 285.82
    2,5,8-trioxanonane 620.57
    1-hexene 261.7
    2-isopropoxyethanol 321.48
    2,2,2-trifluoroethanol 128.25
    methyl butyrate 353.3

    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