S-Propyl 2-propene-1-sulfinothioate

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  • Identifiers

    CAS number
    136516-43-3

    Molecular formula
    C6H12OS2

    SMILES
    CCCSS(=O)CC=C

    Safety labels

  • Odor profile

    Fragrance
    Onion 73.6%
    Garlic 65.45%
    Sulfurous 60.21%
    Alliaceous 58.59%
    Pungent 49.02%
    Roasted 41.33%
    Cooked 41.08%
    Savory 38.43%
    Radish 37.43%
    Sweet 35.15%

     

    Flavor
    Onion 65.82%
    Garlic 60.27%
    Sulfurous 49.6%
    Alliaceous 46.88%
    Metallic 36.65%
    Cooked 35.94%
    Green 34.26%
    Cabbage 33.36%
    Horseradish 32.04%
    Sulfury 30.7%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    6.15 (neutral)

    Molecular weight
    164.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    253°C

    Flash point

    • 119.57 ˚C est.

  • Synonyms

    • S-Propyl 2-propene-1-sulfinothioate
    • SCHEMBL7032222
    • CHEBI:179662
    • 1-prop-2-enylsulinylsulanylpropane
    • DTXSID601298775
    • Propyl 2-propene-1-sulfinothioate
    • S-Propyl prop-2-ene-1-sulfinothioate
    • 136516-43-3
    • 1-[(prop-2-ene-1-sulfinyl)sulfanyl]propane
    • 136516-43-3

  • Applications

    This compound is primarily used as an intermediate in organic synthesis to introduce the sulfinothioate functionality and to serve as a precursor for sulfur-containing derivatives. It may be evaluated for fragrance and cosmetic applications as a sulfur-containing odorant or fixative, depending on formulation and regulatory considerations. It can be employed in coatings, inks, and polymer-related applications as a functional sulfur-containing building block or precursor for specialty materials. It is also a starting material for further transformations to synthesize more complex sulfur-containing compounds via oxidation, substitution, or related reactions.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 415.9
    methanol 548.31
    isopropanol 352.6
    water 2.72
    ethyl acetate 263.2
    n-propanol 366.06
    acetone 578.28
    n-butanol 340.33
    acetonitrile 383.75
    DMF 1294.58
    toluene 318.41
    isobutanol 290.02
    1,4-dioxane 669.33
    methyl acetate 336.97
    THF 871.95
    2-butanone 460.75
    n-pentanol 270.1
    sec-butanol 328.84
    n-hexane 56.17
    ethylene glycol 167.45
    NMP 1119.58
    cyclohexane 174.3
    DMSO 1174.98
    n-butyl acetate 402.17
    n-octanol 233.12
    chloroform 1079.14
    n-propyl acetate 254.17
    acetic acid 498.72
    dichloromethane 806.71
    cyclohexanone 1027.69
    propylene glycol 215.88
    isopropyl acetate 195.6
    DMAc 762.02
    2-ethoxyethanol 329.61
    isopentanol 265.22
    n-heptane 72.64
    ethyl formate 280.15
    1,2-dichloroethane 563.21
    n-hexanol 383.45
    2-methoxyethanol 544.17
    isobutyl acetate 183.1
    tetrachloromethane 199.83
    n-pentyl acetate 270.3
    transcutol 984.08
    n-heptanol 195.62
    ethylbenzene 181.25
    MIBK 253.85
    2-propoxyethanol 498.8
    tert-butanol 401.21
    MTBE 278.78
    2-butoxyethanol 289.87
    propionic acid 362.87
    o-xylene 240.61
    formic acid 172.63
    diethyl ether 248.5
    m-xylene 239.41
    p-xylene 221.52
    chlorobenzene 500.73
    dimethyl carbonate 151.33
    n-octane 35.77
    formamide 243.1
    cyclopentanone 975.55
    2-pentanone 374.22
    anisole 331.35
    cyclopentyl methyl ether 437.83
    gamma-butyrolactone 873.7
    1-methoxy-2-propanol 427.72
    pyridine 722.96
    3-pentanone 295.79
    furfural 995.1
    n-dodecane 32.18
    diethylene glycol 430.45
    diisopropyl ether 98.1
    tert-amyl alcohol 341.47
    acetylacetone 431.45
    n-hexadecane 36.94
    acetophenone 391.38
    methyl propionate 260.41
    isopentyl acetate 364.07
    trichloroethylene 1155.68
    n-nonanol 199.43
    cyclohexanol 517.8
    benzyl alcohol 328.99
    2-ethylhexanol 256.83
    isooctanol 165.59
    dipropyl ether 228.84
    1,2-dichlorobenzene 490.19
    ethyl lactate 182.09
    propylene carbonate 531.91
    n-methylformamide 490.52
    2-pentanol 236.88
    n-pentane 59.17
    1-propoxy-2-propanol 416.48
    1-methoxy-2-propyl acetate 374.96
    2-(2-methoxypropoxy) propanol 331.15
    mesitylene 180.78
    ε-caprolactone 680.93
    p-cymene 169.12
    epichlorohydrin 746.68
    1,1,1-trichloroethane 582.32
    2-aminoethanol 251.93
    morpholine-4-carbaldehyde 960.5
    sulfolane 1305.0
    2,2,4-trimethylpentane 39.36
    2-methyltetrahydrofuran 624.74
    n-hexyl acetate 381.24
    isooctane 33.71
    2-(2-butoxyethoxy)ethanol 422.47
    sec-butyl acetate 178.0
    tert-butyl acetate 265.48
    decalin 77.07
    glycerin 294.06
    diglyme 700.31
    acrylic acid 393.25
    isopropyl myristate 170.51
    n-butyric acid 440.22
    acetyl acetate 209.21
    di(2-ethylhexyl) phthalate 175.55
    ethyl propionate 193.75
    nitromethane 788.79
    1,2-diethoxyethane 343.2
    benzonitrile 532.45
    trioctyl phosphate 133.15
    1-bromopropane 326.97
    gamma-valerolactone 1113.7
    n-decanol 154.53
    triethyl phosphate 163.97
    4-methyl-2-pentanol 144.8
    propionitrile 365.36
    vinylene carbonate 565.23
    1,1,2-trichlorotrifluoroethane 621.71
    DMS 286.0
    cumene 135.45
    2-octanol 168.04
    2-hexanone 323.73
    octyl acetate 207.43
    limonene 269.92
    1,2-dimethoxyethane 583.63
    ethyl orthosilicate 158.91
    tributyl phosphate 167.41
    diacetone alcohol 352.31
    N,N-dimethylaniline 257.52
    acrylonitrile 510.43
    aniline 354.16
    1,3-propanediol 322.21
    bromobenzene 509.48
    dibromomethane 559.24
    1,1,2,2-tetrachloroethane 949.96
    2-methyl-cyclohexyl acetate 283.51
    tetrabutyl urea 252.95
    diisobutyl methanol 174.05
    2-phenylethanol 355.96
    styrene 241.98
    dioctyl adipate 234.45
    dimethyl sulfate 303.43
    ethyl butyrate 266.5
    methyl lactate 243.99
    butyl lactate 282.9
    diethyl carbonate 189.87
    propanediol butyl ether 400.83
    triethyl orthoformate 208.5
    p-tert-butyltoluene 167.67
    methyl 4-tert-butylbenzoate 347.32
    morpholine 739.73
    tert-butylamine 257.59
    n-dodecanol 128.04
    dimethoxymethane 408.73
    ethylene carbonate 421.5
    cyrene 371.64
    2-ethoxyethyl acetate 305.96
    2-ethylhexyl acetate 295.0
    1,2,4-trichlorobenzene 556.52
    4-methylpyridine 706.78
    dibutyl ether 234.08
    2,6-dimethyl-4-heptanol 174.05
    DEF 474.99
    dimethyl isosorbide 576.71
    tetrachloroethylene 628.15
    eugenol 360.11
    triacetin 365.51
    span 80 364.34
    1,4-butanediol 182.52
    1,1-dichloroethane 560.25
    2-methyl-1-pentanol 234.46
    methyl formate 381.68
    2-methyl-1-butanol 265.97
    n-decane 50.34
    butyronitrile 403.58
    3,7-dimethyl-1-octanol 235.73
    1-chlorooctane 172.35
    1-chlorotetradecane 81.42
    n-nonane 50.32
    undecane 38.88
    tert-butylcyclohexane 63.7
    cyclooctane 59.99
    cyclopentanol 490.56
    tetrahydropyran 697.71
    tert-amyl methyl ether 235.41
    2,5,8-trioxanonane 518.97
    1-hexene 170.16
    2-isopropoxyethanol 243.52
    2,2,2-trifluoroethanol 190.1
    methyl butyrate 307.34

    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