(1S,4S,5S)-4,7,7-Trimethyl-6-thiabicyclo[3.2.1]octane

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  • Identifiers

    CAS number
    1208985-45-8

    Molecular formula
    C10H18S

    SMILES
    C[C@H]1CC[C@H]2C[C@@H]1SC2(C)C

    Safety labels

  • Odor profile

    Fragrance
    Green 85.65%
    Sulfurous 85.3%
    Tropical 84.31%
    Fruity 79.65%
    Vegetable 51.87%
    Black currant 51.63%
    Grapefruit 49.57%
    Onion 46.19%
    Herbal 45.92%
    Mint 44.66%

     

    Flavor
    Green 46.17%
    Woody 40.31%
    Sweet 34.97%
    Herbal 33.98%
    Earthy 31.6%
    Spice 30.29%
    Minty 30.22%
    Herb 29.92%
    Wood 29.74%
    Pine 29.6%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    7.88 (neutral)

    Molecular weight
    170.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    224°C

    Flash point

    • 86.1 ˚C est.

  • Synonyms

    • (1S,4S,5S)-4,7,7-Trimethyl-6-thiabicyclo[3.2.1]octane
    • 1208985-45-8
    • MFCD18207721
    • C10H18S
    • SCHEMBL23212530
    • AKOS015840174
    • AS-69324
    • SY117068
    • T71637
    • 1208985-45-8

  • Applications

    The compound (1S,4S,5S)-4,7,7-Trimethyl-6-thiabicyclo[3.2.1]octane (CAS 1208985-45-8) is primarily used as a chiral building block and synthetic intermediate in pharmaceutical research, where its rigid bicyclic framework provides stereochemical handles for constructing complex APIs. It is often evaluated as a starting material for the preparation of medicinal compounds and can serve as a scaffold for asymmetric synthesis or library generation. In agrochemical development, the same core can be used as an intermediate for designing novel actives or intermediates. In materials and specialty chemistry, the compound may find use as a stereochemical precursor for polymers or organic materials. Additionally, given its sulfur-containing bicyclic structure, it may be explored as a fragrance ingredient or odorant in perfumery, though such use would be contingent on formulation and regulatory constraints and is not guaranteed. The status of usage is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 433.97
    methanol 312.14
    isopropanol 466.21
    water 1.37
    ethyl acetate 1089.03
    n-propanol 462.46
    acetone 1263.66
    n-butanol 483.47
    acetonitrile 688.09
    DMF 1162.97
    toluene 845.69
    isobutanol 392.96
    1,4-dioxane 1892.2
    methyl acetate 959.66
    THF 2622.8
    2-butanone 981.52
    n-pentanol 287.76
    sec-butanol 380.2
    n-hexane 94.37
    ethylene glycol 99.97
    NMP 813.25
    cyclohexane 245.33
    DMSO 686.93
    n-butyl acetate 1224.54
    n-octanol 403.0
    chloroform 2037.35
    n-propyl acetate 607.78
    acetic acid 307.94
    dichloromethane 1486.89
    cyclohexanone 1457.14
    propylene glycol 171.94
    isopropyl acetate 896.26
    DMAc 816.39
    2-ethoxyethanol 495.14
    isopentanol 440.49
    n-heptane 169.86
    ethyl formate 651.61
    1,2-dichloroethane 952.88
    n-hexanol 677.71
    2-methoxyethanol 792.43
    isobutyl acetate 517.09
    tetrachloromethane 505.16
    n-pentyl acetate 650.89
    transcutol 1688.84
    n-heptanol 385.59
    ethylbenzene 339.46
    MIBK 746.94
    2-propoxyethanol 1149.38
    tert-butanol 606.37
    MTBE 870.33
    2-butoxyethanol 619.58
    propionic acid 381.71
    o-xylene 476.61
    formic acid 85.34
    diethyl ether 834.67
    m-xylene 616.27
    p-xylene 456.68
    chlorobenzene 909.16
    dimethyl carbonate 504.88
    n-octane 79.66
    formamide 185.34
    cyclopentanone 1858.39
    2-pentanone 950.21
    anisole 752.85
    cyclopentyl methyl ether 1151.01
    gamma-butyrolactone 1700.35
    1-methoxy-2-propanol 777.3
    pyridine 1205.46
    3-pentanone 759.19
    furfural 1309.0
    n-dodecane 67.71
    diethylene glycol 652.73
    diisopropyl ether 467.24
    tert-amyl alcohol 442.44
    acetylacetone 1268.98
    n-hexadecane 80.8
    acetophenone 598.92
    methyl propionate 855.9
    isopentyl acetate 1062.18
    trichloroethylene 1742.36
    n-nonanol 354.64
    cyclohexanol 547.03
    benzyl alcohol 425.02
    2-ethylhexanol 476.83
    isooctanol 315.97
    dipropyl ether 795.08
    1,2-dichlorobenzene 804.2
    ethyl lactate 301.74
    propylene carbonate 1029.95
    n-methylformamide 546.07
    2-pentanol 387.73
    n-pentane 117.81
    1-propoxy-2-propanol 951.47
    1-methoxy-2-propyl acetate 1178.0
    2-(2-methoxypropoxy) propanol 558.21
    mesitylene 456.59
    ε-caprolactone 1195.47
    p-cymene 362.69
    epichlorohydrin 1568.51
    1,1,1-trichloroethane 1254.26
    2-aminoethanol 201.87
    morpholine-4-carbaldehyde 1238.97
    sulfolane 1338.42
    2,2,4-trimethylpentane 79.22
    2-methyltetrahydrofuran 1401.14
    n-hexyl acetate 860.48
    isooctane 97.82
    2-(2-butoxyethoxy)ethanol 730.11
    sec-butyl acetate 511.34
    tert-butyl acetate 1031.13
    decalin 120.47
    glycerin 231.88
    diglyme 1411.97
    acrylic acid 295.96
    isopropyl myristate 408.85
    n-butyric acid 684.54
    acetyl acetate 841.74
    di(2-ethylhexyl) phthalate 276.03
    ethyl propionate 567.86
    nitromethane 866.71
    1,2-diethoxyethane 1004.09
    benzonitrile 726.26
    trioctyl phosphate 242.59
    1-bromopropane 652.68
    gamma-valerolactone 1996.02
    n-decanol 270.22
    triethyl phosphate 355.73
    4-methyl-2-pentanol 326.21
    propionitrile 666.86
    vinylene carbonate 996.25
    1,1,2-trichlorotrifluoroethane 814.05
    DMS 721.18
    cumene 259.43
    2-octanol 281.58
    2-hexanone 582.06
    octyl acetate 445.93
    limonene 466.83
    1,2-dimethoxyethane 1061.1
    ethyl orthosilicate 359.26
    tributyl phosphate 308.09
    diacetone alcohol 752.14
    N,N-dimethylaniline 447.59
    acrylonitrile 743.13
    aniline 689.24
    1,3-propanediol 381.47
    bromobenzene 1057.71
    dibromomethane 960.0
    1,1,2,2-tetrachloroethane 1336.85
    2-methyl-cyclohexyl acetate 580.91
    tetrabutyl urea 332.37
    diisobutyl methanol 370.12
    2-phenylethanol 679.49
    styrene 413.91
    dioctyl adipate 432.4
    dimethyl sulfate 592.85
    ethyl butyrate 767.68
    methyl lactate 397.87
    butyl lactate 454.62
    diethyl carbonate 512.61
    propanediol butyl ether 501.61
    triethyl orthoformate 572.67
    p-tert-butyltoluene 402.7
    methyl 4-tert-butylbenzoate 609.8
    morpholine 1445.99
    tert-butylamine 439.59
    n-dodecanol 213.71
    dimethoxymethane 1106.28
    ethylene carbonate 935.8
    cyrene 452.95
    2-ethoxyethyl acetate 842.75
    2-ethylhexyl acetate 864.81
    1,2,4-trichlorobenzene 855.11
    4-methylpyridine 1187.95
    dibutyl ether 628.89
    2,6-dimethyl-4-heptanol 370.12
    DEF 765.41
    dimethyl isosorbide 1062.13
    tetrachloroethylene 885.36
    eugenol 521.23
    triacetin 714.01
    span 80 480.63
    1,4-butanediol 151.05
    1,1-dichloroethane 1117.69
    2-methyl-1-pentanol 256.69
    methyl formate 549.42
    2-methyl-1-butanol 364.71
    n-decane 111.75
    butyronitrile 701.99
    3,7-dimethyl-1-octanol 413.68
    1-chlorooctane 361.4
    1-chlorotetradecane 163.14
    n-nonane 110.68
    undecane 84.67
    tert-butylcyclohexane 123.71
    cyclooctane 131.51
    cyclopentanol 592.82
    tetrahydropyran 1536.59
    tert-amyl methyl ether 559.38
    2,5,8-trioxanonane 879.5
    1-hexene 259.95
    2-isopropoxyethanol 434.93
    2,2,2-trifluoroethanol 214.59
    methyl butyrate 656.91

    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