S-(2,5-dimethylfuran-3-yl) furan-3-carbothioate

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  • Identifiers

    CAS number
    65505-16-0

    Molecular formula
    C11H10O3S

    SMILES
    CC1=CC(=C(O1)C)SC(=O)C2=COC=C2

  • Odor profile

    Fragrance
    Meaty 77.72%
    Roasted 75.34%
    Sulfurous 55.74%
    Coffee 43.86%
    Cooked 42.46%
    Savory 42.01%
    Burnt 40.85%
    Beefy 34.58%
    Floral 25.24%
    Fruity 25.12%

     

    Flavor
    Roasted 54.74%
    Nutty 39.9%
    Meaty 39.25%
    Coffee 38.63%
    Sulfury 36.45%
    Roast 36.41%
    Burnt 35.53%
    Cooked 33.31%
    Popcorn 27.95%
    Bitter 27.46%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    6.27 (neutral)

    Molecular weight
    222.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    317°C

    Flash point

    • 127.43 ˚C est.

    Solubility expt.

    • Insoluble in water; slighty soluble in fat
    • Miscible at room temperature (in ethanol)

  • Synonyms

    • 65505-16-0
    • S-(2,5-dimethylfuran-3-yl) furan-3-carbothioate
    • 3-Furancarbothioicacid, S-(2,5-dimethyl-3-furanyl) ester
    • FEMA No. 3481
    • UKO0R8C89U
    • 2,5-Dimethyl-3-thiofuroyl furan
    • S-(2,5-Dimethyl-3-furyl) thio-3-furoate
    • UNII-UKO0R8C89U
    • EINECS 265-796-6
    • 3-Furancarbothioic acid, S-(2,5-dimethyl-3-furanyl) ester
    • [(2,5-DIMETHYLFURAN-3-YL)SULFANYL](FURAN-3-YL)METHANONE
    • DTXSID50215809
    • QVKDTUVQQAKGEO-UHFFFAOYSA-N
    • AKOS015950881
    • AS-70069
    • NS00022631
    • 2,5-DIMETHYL-3-THIOFUROYLFURAN [FHFI]
    • FUROYLTHIO)-2,5-DIMETHYLFURAN, 3-(2-
    • Q27291122

  • Applications

    Applications for S-(2,5-dimethylfuran-3-yl) furan-3-carbothioate (CAS 65505-16-0) are primarily as an organic-synthesis intermediate, enabling acyl transfer and C–S bond formation to access further furan-containing motifs. It is commonly used as a building block in the preparation of heterocyclic furans and related derivatives, and in the development of materials and coatings where thioester chemistry enables covalent linkage in polymers. Its difuran structure also makes it a candidate precursor for fragrance compounds in perfumery or for generation of odor-active compounds, and it may be evaluated for adhesive applications and other material-modification contexts. Actual usage is subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 30.07
    methanol 34.9
    isopropanol 25.13
    water 0.19
    ethyl acetate 116.38
    n-propanol 28.71
    acetone 167.3
    n-butanol 31.27
    acetonitrile 98.86
    DMF 429.77
    toluene 80.47
    isobutanol 26.87
    1,4-dioxane 352.59
    methyl acetate 162.75
    THF 395.62
    2-butanone 147.56
    n-pentanol 25.25
    sec-butanol 29.98
    n-hexane 1.5
    ethylene glycol 20.35
    NMP 473.65
    cyclohexane 5.45
    DMSO 346.04
    n-butyl acetate 67.82
    n-octanol 18.08
    chloroform 255.62
    n-propyl acetate 70.64
    acetic acid 62.04
    dichloromethane 272.55
    cyclohexanone 209.98
    propylene glycol 21.66
    isopropyl acetate 73.52
    DMAc 670.57
    2-ethoxyethanol 111.17
    isopentanol 36.87
    n-heptane 2.14
    ethyl formate 72.95
    1,2-dichloroethane 158.55
    n-hexanol 27.34
    2-methoxyethanol 192.33
    isobutyl acetate 54.46
    tetrachloromethane 18.96
    n-pentyl acetate 39.48
    transcutol 355.6
    n-heptanol 15.32
    ethylbenzene 39.8
    MIBK 72.0
    2-propoxyethanol 110.9
    tert-butanol 54.99
    MTBE 79.06
    2-butoxyethanol 51.9
    propionic acid 47.17
    o-xylene 55.58
    formic acid 30.63
    diethyl ether 66.92
    m-xylene 49.94
    p-xylene 54.3
    chlorobenzene 111.63
    dimethyl carbonate 113.17
    n-octane 1.11
    formamide 86.18
    cyclopentanone 263.22
    2-pentanone 97.98
    anisole 152.51
    cyclopentyl methyl ether 135.73
    gamma-butyrolactone 279.38
    1-methoxy-2-propanol 128.18
    pyridine 213.32
    3-pentanone 103.97
    furfural 317.9
    n-dodecane 1.93
    diethylene glycol 118.85
    diisopropyl ether 24.21
    tert-amyl alcohol 51.19
    acetylacetone 191.11
    n-hexadecane 2.38
    acetophenone 137.01
    methyl propionate 126.05
    isopentyl acetate 73.63
    trichloroethylene 366.31
    n-nonanol 19.12
    cyclohexanol 55.29
    benzyl alcohol 90.87
    2-ethylhexanol 26.89
    isooctanol 16.4
    dipropyl ether 36.59
    1,2-dichlorobenzene 107.64
    ethyl lactate 50.4
    propylene carbonate 148.48
    n-methylformamide 114.77
    2-pentanol 23.47
    n-pentane 1.43
    1-propoxy-2-propanol 73.21
    1-methoxy-2-propyl acetate 123.6
    2-(2-methoxypropoxy) propanol 105.69
    mesitylene 27.69
    ε-caprolactone 175.28
    p-cymene 25.21
    epichlorohydrin 356.08
    1,1,1-trichloroethane 133.81
    2-aminoethanol 30.91
    morpholine-4-carbaldehyde 495.13
    sulfolane 352.58
    2,2,4-trimethylpentane 3.2
    2-methyltetrahydrofuran 210.66
    n-hexyl acetate 57.44
    isooctane 1.99
    2-(2-butoxyethoxy)ethanol 108.28
    sec-butyl acetate 59.61
    tert-butyl acetate 93.46
    decalin 6.64
    glycerin 62.09
    diglyme 234.21
    acrylic acid 57.71
    isopropyl myristate 32.21
    n-butyric acid 58.92
    acetyl acetate 100.32
    di(2-ethylhexyl) phthalate 40.03
    ethyl propionate 77.69
    nitromethane 240.53
    1,2-diethoxyethane 109.04
    benzonitrile 111.29
    trioctyl phosphate 22.08
    1-bromopropane 54.31
    gamma-valerolactone 407.25
    n-decanol 15.6
    triethyl phosphate 52.02
    4-methyl-2-pentanol 20.54
    propionitrile 67.44
    vinylene carbonate 154.43
    1,1,2-trichlorotrifluoroethane 225.67
    DMS 113.35
    cumene 27.14
    2-octanol 12.91
    2-hexanone 74.28
    octyl acetate 36.56
    limonene 36.59
    1,2-dimethoxyethane 262.46
    ethyl orthosilicate 47.8
    tributyl phosphate 33.24
    diacetone alcohol 111.29
    N,N-dimethylaniline 102.88
    acrylonitrile 104.92
    aniline 107.26
    1,3-propanediol 53.76
    bromobenzene 117.99
    dibromomethane 132.76
    1,1,2,2-tetrachloroethane 244.51
    2-methyl-cyclohexyl acetate 71.1
    tetrabutyl urea 51.02
    diisobutyl methanol 19.86
    2-phenylethanol 72.14
    styrene 58.03
    dioctyl adipate 56.06
    dimethyl sulfate 217.24
    ethyl butyrate 63.81
    methyl lactate 80.55
    butyl lactate 38.52
    diethyl carbonate 58.51
    propanediol butyl ether 50.0
    triethyl orthoformate 59.65
    p-tert-butyltoluene 25.29
    methyl 4-tert-butylbenzoate 88.21
    morpholine 307.0
    tert-butylamine 28.68
    n-dodecanol 13.23
    dimethoxymethane 248.05
    ethylene carbonate 119.61
    cyrene 142.02
    2-ethoxyethyl acetate 82.55
    2-ethylhexyl acetate 63.72
    1,2,4-trichlorobenzene 153.17
    4-methylpyridine 225.58
    dibutyl ether 33.18
    2,6-dimethyl-4-heptanol 19.86
    DEF 172.2
    dimethyl isosorbide 192.57
    tetrachloroethylene 118.43
    eugenol 85.38
    triacetin 97.08
    span 80 60.98
    1,4-butanediol 23.84
    1,1-dichloroethane 116.58
    2-methyl-1-pentanol 33.94
    methyl formate 112.99
    2-methyl-1-butanol 34.37
    n-decane 2.67
    butyronitrile 58.45
    3,7-dimethyl-1-octanol 26.63
    1-chlorooctane 15.62
    1-chlorotetradecane 9.22
    n-nonane 2.04
    undecane 2.24
    tert-butylcyclohexane 5.45
    cyclooctane 2.04
    cyclopentanol 60.0
    tetrahydropyran 165.44
    tert-amyl methyl ether 71.1
    2,5,8-trioxanonane 191.3
    1-hexene 10.08
    2-isopropoxyethanol 78.54
    2,2,2-trifluoroethanol 45.93
    methyl butyrate 93.07

    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