2-[(Methylsulfanyl)methyl]thiophene

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  • Identifiers

    CAS number
    22906-17-8

    Molecular formula
    C6H8S2

    SMILES
    CSCC1=CC=CS1

  • Odor profile

    Fragrance
    Sulfurous 76.7%
    Roasted 63.56%
    Coffee 58.55%
    Onion 58.38%
    Alliaceous 57.03%
    Garlic 55.23%
    Meaty 54.74%
    Savory 49.46%
    Burnt 45.03%
    Cooked 42.52%

     

    Flavor
    Onion 68.77%
    Sulfury 65.05%
    Garlic 61.46%
    Sulfurous 59.3%
    Roasted 58.24%
    Coffee 53.36%
    Vegetable 52.8%
    Meaty 52.61%
    Sulfur 47.8%
    Alliaceous 46.39%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    4.48 (weak acid)

    Molecular weight
    144.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    219°C

    Flash point

    • 64.79 ˚C est.

  • Synonyms

    • 22906-17-8
    • 2-(Methylthiomethyl)thiophen
    • SCHEMBL1145720
    • DTXSID70512044
    • 2-[(Methylsulfanyl)methyl]thiophene

  • Applications

    Chemical name: 2-[(Methylsulfanyl)methyl]thiophene, CAS 22906-17-8. 2-[(Methylsulfanyl)methyl]thiophene is primarily used as an organic synthesis intermediate, enabling the preparation of thiophene-containing compounds. In practice, it serves as a building block in pharmaceutical and agrochemical research to access more complex thiophene-based frameworks. It is also used as a precursor in polymer and materials chemistry for thiophene-based polymers and dyes employed in specialty coatings, inks, and electronic materials. The sulfur-containing thioether moiety may make it attractive as a fragrance-related fragment and it can be considered as an intermediate in cosmetic and personal care formulation development, depending on local regulations and formulation limits. Its applications are typically pursued in R&D settings across multiple industries.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 838.4
    methanol 610.02
    isopropanol 689.68
    water 1.73
    ethyl acetate 970.88
    n-propanol 720.93
    acetone 1878.79
    n-butanol 784.77
    acetonitrile 769.36
    DMF 1466.88
    toluene 1337.06
    isobutanol 648.03
    1,4-dioxane 2122.0
    methyl acetate 863.85
    THF 3010.4
    2-butanone 1181.38
    n-pentanol 607.92
    sec-butanol 600.82
    n-hexane 344.98
    ethylene glycol 211.51
    NMP 1379.15
    cyclohexane 673.79
    DMSO 1769.27
    n-butyl acetate 1161.39
    n-octanol 552.31
    chloroform 2528.74
    n-propyl acetate 741.56
    acetic acid 608.54
    dichloromethane 2231.78
    cyclohexanone 2240.9
    propylene glycol 274.29
    isopropyl acetate 682.31
    DMAc 849.25
    2-ethoxyethanol 735.43
    isopentanol 652.71
    n-heptane 501.51
    ethyl formate 581.76
    1,2-dichloroethane 1565.02
    n-hexanol 1068.9
    2-methoxyethanol 1017.42
    isobutyl acetate 610.19
    tetrachloromethane 741.1
    n-pentyl acetate 654.87
    transcutol 1727.54
    n-heptanol 526.86
    ethylbenzene 510.86
    MIBK 843.03
    2-propoxyethanol 1299.15
    tert-butanol 796.61
    MTBE 895.55
    2-butoxyethanol 709.64
    propionic acid 546.34
    o-xylene 659.72
    formic acid 131.49
    diethyl ether 1125.17
    m-xylene 833.95
    p-xylene 590.26
    chlorobenzene 1214.71
    dimethyl carbonate 445.68
    n-octane 193.34
    formamide 197.87
    cyclopentanone 2384.54
    2-pentanone 1270.55
    anisole 837.89
    cyclopentyl methyl ether 1653.12
    gamma-butyrolactone 1841.05
    1-methoxy-2-propanol 887.82
    pyridine 1644.71
    3-pentanone 897.32
    furfural 1521.66
    n-dodecane 135.95
    diethylene glycol 810.9
    diisopropyl ether 495.85
    tert-amyl alcohol 636.02
    acetylacetone 1310.1
    n-hexadecane 156.99
    acetophenone 752.38
    methyl propionate 781.73
    isopentyl acetate 875.33
    trichloroethylene 2384.7
    n-nonanol 459.96
    cyclohexanol 1029.13
    benzyl alcohol 624.81
    2-ethylhexanol 741.91
    isooctanol 442.05
    dipropyl ether 1086.91
    1,2-dichlorobenzene 983.87
    ethyl lactate 339.42
    propylene carbonate 1023.72
    n-methylformamide 566.78
    2-pentanol 590.41
    n-pentane 366.88
    1-propoxy-2-propanol 1043.79
    1-methoxy-2-propyl acetate 859.64
    2-(2-methoxypropoxy) propanol 516.94
    mesitylene 564.62
    ε-caprolactone 1411.37
    p-cymene 437.41
    epichlorohydrin 1909.72
    1,1,1-trichloroethane 1693.48
    2-aminoethanol 343.17
    morpholine-4-carbaldehyde 1523.46
    sulfolane 2024.71
    2,2,4-trimethylpentane 175.38
    2-methyltetrahydrofuran 2007.78
    n-hexyl acetate 843.23
    isooctane 193.42
    2-(2-butoxyethoxy)ethanol 763.98
    sec-butyl acetate 529.35
    tert-butyl acetate 805.08
    decalin 287.87
    glycerin 369.16
    diglyme 1413.12
    acrylic acid 465.11
    isopropyl myristate 386.57
    n-butyric acid 893.52
    acetyl acetate 638.82
    di(2-ethylhexyl) phthalate 290.96
    ethyl propionate 587.09
    nitromethane 965.94
    1,2-diethoxyethane 952.72
    benzonitrile 855.33
    trioctyl phosphate 250.4
    1-bromopropane 1158.46
    gamma-valerolactone 2240.32
    n-decanol 357.87
    triethyl phosphate 315.16
    4-methyl-2-pentanol 407.09
    propionitrile 688.19
    vinylene carbonate 940.78
    1,1,2-trichlorotrifluoroethane 1072.08
    DMS 516.4
    cumene 358.96
    2-octanol 401.23
    2-hexanone 875.34
    octyl acetate 436.28
    limonene 700.51
    1,2-dimethoxyethane 1264.39
    ethyl orthosilicate 334.56
    tributyl phosphate 278.86
    diacetone alcohol 783.32
    N,N-dimethylaniline 584.89
    acrylonitrile 730.05
    aniline 919.09
    1,3-propanediol 525.47
    bromobenzene 1440.54
    dibromomethane 1755.42
    1,1,2,2-tetrachloroethane 1858.29
    2-methyl-cyclohexyl acetate 609.09
    tetrabutyl urea 397.21
    diisobutyl methanol 449.45
    2-phenylethanol 745.25
    styrene 667.78
    dioctyl adipate 440.92
    dimethyl sulfate 624.74
    ethyl butyrate 741.92
    methyl lactate 398.76
    butyl lactate 438.57
    diethyl carbonate 427.22
    propanediol butyl ether 620.87
    triethyl orthoformate 520.33
    p-tert-butyltoluene 438.92
    methyl 4-tert-butylbenzoate 589.11
    morpholine 1868.99
    tert-butylamine 585.24
    n-dodecanol 297.98
    dimethoxymethane 1150.39
    ethylene carbonate 869.71
    cyrene 614.86
    2-ethoxyethyl acetate 707.15
    2-ethylhexyl acetate 775.45
    1,2,4-trichlorobenzene 1044.45
    4-methylpyridine 1571.97
    dibutyl ether 730.25
    2,6-dimethyl-4-heptanol 449.45
    DEF 994.59
    dimethyl isosorbide 902.05
    tetrachloroethylene 1358.96
    eugenol 559.11
    triacetin 587.13
    span 80 582.16
    1,4-butanediol 310.35
    1,1-dichloroethane 1594.18
    2-methyl-1-pentanol 522.73
    methyl formate 571.86
    2-methyl-1-butanol 614.68
    n-decane 219.1
    butyronitrile 854.11
    3,7-dimethyl-1-octanol 503.4
    1-chlorooctane 573.66
    1-chlorotetradecane 257.73
    n-nonane 248.29
    undecane 164.95
    tert-butylcyclohexane 255.07
    cyclooctane 333.65
    cyclopentanol 961.57
    tetrahydropyran 2183.19
    tert-amyl methyl ether 699.65
    2,5,8-trioxanonane 899.24
    1-hexene 665.12
    2-isopropoxyethanol 617.73
    2,2,2-trifluoroethanol 236.8
    methyl butyrate 744.81

    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