1-Propanesulfinothioic acid, S-propyl ester

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  • Identifiers

    CAS number
    1948-52-3

    Molecular formula
    C6H14OS2

    SMILES
    CCCSS(=O)CCC

    Safety labels

  • Odor profile

    Fragrance
    Onion 68.29%
    Sulfurous 62.25%
    Garlic 56.53%
    Alliaceous 54.85%
    Green 50.26%
    Vegetable 41.99%
    Savory 40.44%
    Sweet 40.25%
    Cooked 38.43%
    Roasted 36.03%

     

    Flavor
    Onion 60.21%
    Green 56.29%
    Garlic 51.94%
    Sulfurous 51.93%
    Sulfury 43.9%
    Cabbage 33.49%
    Alliaceous 33.22%
    Metallic 32.91%
    Cooked 30.47%
    Tomato 30.27%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    6.51 (neutral)

    Molecular weight
    166.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    246°C

    Flash point

    • 126.19 ˚C est.

    Solubility expt.

    • 20 mg/mL

  • Synonyms

    • 1-Propanesulfinothioic acid, S-propyl ester
    • EINECS 217-755-9
    • NSC 23131
    • RefChem:436120
    • s-propyl propane-1-sulfinothioate
    • 1948-52-3
    • 1-propylsulfinylsulfanylpropane
    • S-Propyl 1-propanesulfinothioate
    • S-Propyl propane-1-thiosulfinate
    • S-Propyl propane-1-thiosulphinate
    • S-propyl propanethiosulfinate
    • CHEMBL1224166
    • dipropyl thiosulfinate
    • nPropyl-SS(O)-nPropyl
    • propane-1-thiosulfinic acid S-propyl ester
    • propyl propylthiosulfinate
    • 1-[(PROPANE-1-SULFINYL)SULFANYL]PROPANE
    • SCHEMBL7033573
    • Allicin + 4H (not validated)
    • CHEBI:91021
    • DTXSID20875636
    • NSC23131
    • BDBM50325647
    • MFCD00884978
    • NSC-23131
    • S-Propyl 1-propanesulfinothioate, 9CI
    • SY359054
    • NS00046546
    • 1-Propanesulfinothioic acid, S-1-propyl ester
    • Q27163023
    • InChI=1/C6H14OS2/c1-3-5-8-9(7)6-4-2/h3-6H2,1-2H
    • 1948-52-3

  • Applications

    1-Propanesulfinothioic acid, S-propyl ester (CAS number: 1948-52-3) is primarily an intermediate in organosulfur chemistry, enabling the preparation of sulfinyl and thioester derivatives for downstream synthesis in pharmaceuticals and agrochemicals; it also serves as a reagent to introduce sulfur-containing functionalities into polymers and resins, supporting specialty materials in the areas of polymers/plastics and coatings/inks; in industrial manufacturing it functions as a building block for sulfur-based coupling agents and crosslinkers used in adhesives and sealants; the compound may act as a synthetic precursor in pharmaceutical and agrochemical R&D; and it is evaluated for roles in formulation chemistry where sulfur functionality can influence adhesion and compatibility, with use governed by regulatory and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1783.78
    methanol 2368.11
    isopropanol 1567.57
    water 7.43
    ethyl acetate 1017.13
    n-propanol 1514.33
    acetone 2336.2
    n-butanol 1317.77
    acetonitrile 1834.31
    DMF 3980.13
    toluene 1043.02
    isobutanol 1171.2
    1,4-dioxane 2436.56
    methyl acetate 1200.16
    THF 2790.32
    2-butanone 1642.51
    n-pentanol 898.65
    sec-butanol 1283.27
    n-hexane 230.02
    ethylene glycol 543.73
    NMP 3256.41
    cyclohexane 765.67
    DMSO 3518.48
    n-butyl acetate 1269.49
    n-octanol 734.75
    chloroform 5405.62
    n-propyl acetate 849.21
    acetic acid 1956.3
    dichloromethane 3801.25
    cyclohexanone 3859.87
    propylene glycol 718.85
    isopropyl acetate 665.14
    DMAc 2040.93
    2-ethoxyethanol 990.05
    isopentanol 965.64
    n-heptane 256.58
    ethyl formate 1103.5
    1,2-dichloroethane 2430.39
    n-hexanol 1126.56
    2-methoxyethanol 1852.23
    isobutyl acetate 556.61
    tetrachloromethane 967.23
    n-pentyl acetate 927.93
    transcutol 2391.61
    n-heptanol 605.94
    ethylbenzene 555.68
    MIBK 723.71
    2-propoxyethanol 1323.92
    tert-butanol 1526.47
    MTBE 1019.55
    2-butoxyethanol 869.43
    propionic acid 1397.74
    o-xylene 700.56
    formic acid 707.14
    diethyl ether 995.29
    m-xylene 684.52
    p-xylene 714.38
    chlorobenzene 1980.62
    dimethyl carbonate 473.4
    n-octane 128.62
    formamide 979.69
    cyclopentanone 3338.79
    2-pentanone 1259.37
    anisole 988.31
    cyclopentyl methyl ether 1417.2
    gamma-butyrolactone 3067.06
    1-methoxy-2-propanol 1327.68
    pyridine 2851.83
    3-pentanone 980.18
    furfural 3401.71
    n-dodecane 97.56
    diethylene glycol 1038.44
    diisopropyl ether 323.66
    tert-amyl alcohol 1149.54
    acetylacetone 1387.91
    n-hexadecane 113.28
    acetophenone 1169.36
    methyl propionate 859.39
    isopentyl acetate 1075.8
    trichloroethylene 5118.37
    n-nonanol 602.52
    cyclohexanol 1917.82
    benzyl alcohol 1018.51
    2-ethylhexanol 728.43
    isooctanol 487.88
    dipropyl ether 693.86
    1,2-dichlorobenzene 1774.24
    ethyl lactate 470.64
    propylene carbonate 1800.7
    n-methylformamide 1946.59
    2-pentanol 867.79
    n-pentane 243.94
    1-propoxy-2-propanol 1097.98
    1-methoxy-2-propyl acetate 973.97
    2-(2-methoxypropoxy) propanol 724.5
    mesitylene 518.39
    ε-caprolactone 2531.15
    p-cymene 449.49
    epichlorohydrin 2677.78
    1,1,1-trichloroethane 2643.14
    2-aminoethanol 899.04
    morpholine-4-carbaldehyde 2958.94
    sulfolane 4199.49
    2,2,4-trimethylpentane 119.49
    2-methyltetrahydrofuran 2157.23
    n-hexyl acetate 1215.5
    isooctane 98.26
    2-(2-butoxyethoxy)ethanol 1019.89
    sec-butyl acetate 540.48
    tert-butyl acetate 808.09
    decalin 237.14
    glycerin 886.61
    diglyme 1869.72
    acrylic acid 1451.0
    isopropyl myristate 468.59
    n-butyric acid 1730.28
    acetyl acetate 750.69
    di(2-ethylhexyl) phthalate 440.18
    ethyl propionate 605.3
    nitromethane 3082.12
    1,2-diethoxyethane 1009.42
    benzonitrile 2077.41
    trioctyl phosphate 355.74
    1-bromopropane 1379.12
    gamma-valerolactone 3843.73
    n-decanol 432.52
    triethyl phosphate 430.86
    4-methyl-2-pentanol 439.69
    propionitrile 1592.59
    vinylene carbonate 2073.13
    1,1,2-trichlorotrifluoroethane 2090.18
    DMS 773.09
    cumene 369.03
    2-octanol 555.04
    2-hexanone 1015.15
    octyl acetate 576.16
    limonene 759.77
    1,2-dimethoxyethane 1837.27
    ethyl orthosilicate 418.28
    tributyl phosphate 456.42
    diacetone alcohol 909.96
    N,N-dimethylaniline 700.53
    acrylonitrile 2159.31
    aniline 1290.96
    1,3-propanediol 1152.49
    bromobenzene 2105.64
    dibromomethane 2698.87
    1,1,2,2-tetrachloroethane 4010.1
    2-methyl-cyclohexyl acetate 767.16
    tetrabutyl urea 657.59
    diisobutyl methanol 474.01
    2-phenylethanol 957.12
    styrene 843.71
    dioctyl adipate 636.97
    dimethyl sulfate 873.63
    ethyl butyrate 807.57
    methyl lactate 674.87
    butyl lactate 800.44
    diethyl carbonate 567.83
    propanediol butyl ether 1032.56
    triethyl orthoformate 609.12
    p-tert-butyltoluene 423.59
    methyl 4-tert-butylbenzoate 882.26
    morpholine 2735.31
    tert-butylamine 981.1
    n-dodecanol 335.31
    dimethoxymethane 1248.47
    ethylene carbonate 1596.88
    cyrene 810.5
    2-ethoxyethyl acetate 890.85
    2-ethylhexyl acetate 848.03
    1,2,4-trichlorobenzene 1884.34
    4-methylpyridine 2697.98
    dibutyl ether 788.46
    2,6-dimethyl-4-heptanol 474.01
    DEF 1544.71
    dimethyl isosorbide 1295.44
    tetrachloroethylene 2622.86
    eugenol 912.55
    triacetin 969.9
    span 80 900.01
    1,4-butanediol 568.12
    1,1-dichloroethane 2596.39
    2-methyl-1-pentanol 700.48
    methyl formate 1426.02
    2-methyl-1-butanol 942.95
    n-decane 173.63
    butyronitrile 1782.55
    3,7-dimethyl-1-octanol 651.27
    1-chlorooctane 579.9
    1-chlorotetradecane 225.31
    n-nonane 182.56
    undecane 124.45
    tert-butylcyclohexane 190.67
    cyclooctane 209.65
    cyclopentanol 1819.44
    tetrahydropyran 2680.96
    tert-amyl methyl ether 739.43
    2,5,8-trioxanonane 1214.59
    1-hexene 641.58
    2-isopropoxyethanol 683.83
    2,2,2-trifluoroethanol 700.6
    methyl butyrate 1050.9

    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