Propyl propane thiosulfonate

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  • Identifiers

    CAS number
    1113-13-9

    Molecular formula
    C6H14O2S2

    SMILES
    CCCSS(=O)(=O)CCC

  • Odor profile

    Fragrance
    Onion 62.61%
    Sulfurous 50.71%
    Alliaceous 48.72%
    Roasted 48.4%
    Garlic 47.31%
    Fresh 41.45%
    Cooked 39.01%
    Savory 38.4%
    Pungent 35.73%
    Meaty 31.48%

     

    Flavor
    Sulfurous 26.61%
    Cooked 26.54%
    Onion 26.32%
    Cabbage 23.88%
    Sulfury 23.54%
    Roasted 22.49%
    Bitter 22.47%
    Garlic 22.45%
    Acrid 20.86%
    Matches 20.42%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    8.11 (weak base)

    Molecular weight
    182.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    284°C

    Flash point

    • 143.68 ˚C est.

    Solubility expt.

    • Sparingly soluble in water; moderately soluble in pentane; soluble in toluene
    • Moderately soluble (in ethanol)

  • Synonyms

    • 1113-13-9
    • 1-Propanesulfonothioic acid, S-propyl ester
    • Propyl propane thiosulfonate
    • S-Propyl propane-1-sulfonothioate
    • Proallium SO DMC
    • S-Propyl propanethiosulfonate
    • 1-propylsulfonylsulfanylpropane
    • FEMA No. 4263
    • Propyl propane thiosulfonate [FHFI]
    • H5E892YJGG
    • 1-Propanesulfonic acid, thio-, S-propyl ester
    • DTXSID00149584
    • S-PROPYL 1-PROPANESULFONOTHIOATE
    • UNII-H5E892YJGG
    • PROPANETHIOSULFONIC ACID S-PROPYL ESTER
    • S-Propylpropanethiosulfonate
    • 1-propylsulonylsulanylpropane
    • SCHEMBL2547322
    • DTXCID4072075
    • CHEBI:169584
    • OUIASSQOLAEHIR-UHFFFAOYSA-N
    • AKOS028108678
    • NS00124196
    • F87309
    • Q27279665
    • InChI=1/C6H14O2S2/c1-3-5-9-10(7,8)6-4-2/h3-6H2,1-2H

  • Applications

    Propyl propane thiosulfonate (CAS 1113-13-9) is used primarily as an organic synthesis intermediate and as a thiosulfonylating reagent to install thiosulfonyl groups onto organic substrates. It serves as a building block for sulfur-containing specialty chemicals and for functionalized polymers or coating formulations. The compound is often evaluated for small-scale synthesis and process development in pharmaceutical and materials chemistry contexts where sulfur functionality is desired. It can act as a reactive intermediate in sulfur chemistry, enabling downstream transformations in research and development workflows.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 305.67
    methanol 430.43
    isopropanol 266.24
    water 2.44
    ethyl acetate 299.57
    n-propanol 253.77
    acetone 594.37
    n-butanol 235.64
    acetonitrile 395.58
    DMF 1358.88
    toluene 253.92
    isobutanol 189.34
    1,4-dioxane 636.52
    methyl acetate 394.91
    THF 801.91
    2-butanone 527.8
    n-pentanol 193.33
    sec-butanol 281.99
    n-hexane 31.67
    ethylene glycol 102.92
    NMP 1266.19
    cyclohexane 108.51
    DMSO 898.16
    n-butyl acetate 316.08
    n-octanol 221.66
    chloroform 978.61
    n-propyl acetate 236.62
    acetic acid 382.54
    dichloromethane 688.01
    cyclohexanone 1054.93
    propylene glycol 149.24
    isopropyl acetate 223.65
    DMAc 913.81
    2-ethoxyethanol 268.41
    isopentanol 193.84
    n-heptane 32.5
    ethyl formate 310.7
    1,2-dichloroethane 501.55
    n-hexanol 241.92
    2-methoxyethanol 487.6
    isobutyl acetate 157.62
    tetrachloromethane 143.42
    n-pentyl acetate 282.96
    transcutol 759.86
    n-heptanol 142.06
    ethylbenzene 156.52
    MIBK 240.96
    2-propoxyethanol 372.07
    tert-butanol 289.69
    MTBE 250.26
    2-butoxyethanol 231.4
    propionic acid 330.84
    o-xylene 202.72
    formic acid 151.06
    diethyl ether 222.3
    m-xylene 179.68
    p-xylene 205.49
    chlorobenzene 497.87
    dimethyl carbonate 157.32
    n-octane 24.85
    formamide 250.87
    cyclopentanone 1050.27
    2-pentanone 364.42
    anisole 327.34
    cyclopentyl methyl ether 367.54
    gamma-butyrolactone 1029.36
    1-methoxy-2-propanol 373.75
    pyridine 753.13
    3-pentanone 327.21
    furfural 1106.53
    n-dodecane 27.68
    diethylene glycol 316.08
    diisopropyl ether 86.64
    tert-amyl alcohol 282.46
    acetylacetone 535.19
    n-hexadecane 32.38
    acetophenone 414.12
    methyl propionate 282.15
    isopentyl acetate 287.61
    trichloroethylene 1142.1
    n-nonanol 190.27
    cyclohexanol 400.14
    benzyl alcohol 294.14
    2-ethylhexanol 162.18
    isooctanol 118.7
    dipropyl ether 138.72
    1,2-dichlorobenzene 511.82
    ethyl lactate 158.55
    propylene carbonate 578.62
    n-methylformamide 522.85
    2-pentanol 189.87
    n-pentane 35.65
    1-propoxy-2-propanol 281.89
    1-methoxy-2-propyl acetate 325.61
    2-(2-methoxypropoxy) propanol 306.0
    mesitylene 139.48
    ε-caprolactone 735.4
    p-cymene 122.74
    epichlorohydrin 760.28
    1,1,1-trichloroethane 505.49
    2-aminoethanol 165.41
    morpholine-4-carbaldehyde 1010.58
    sulfolane 1381.35
    2,2,4-trimethylpentane 26.59
    2-methyltetrahydrofuran 577.5
    n-hexyl acetate 426.92
    isooctane 19.59
    2-(2-butoxyethoxy)ethanol 382.95
    sec-butyl acetate 171.51
    tert-butyl acetate 289.41
    decalin 51.94
    glycerin 226.09
    diglyme 607.62
    acrylic acid 352.29
    isopropyl myristate 182.34
    n-butyric acid 377.33
    acetyl acetate 252.89
    di(2-ethylhexyl) phthalate 177.36
    ethyl propionate 208.48
    nitromethane 870.59
    1,2-diethoxyethane 281.14
    benzonitrile 545.37
    trioctyl phosphate 138.15
    1-bromopropane 260.32
    gamma-valerolactone 1266.93
    n-decanol 143.11
    triethyl phosphate 152.03
    4-methyl-2-pentanol 110.68
    propionitrile 353.11
    vinylene carbonate 603.87
    1,1,2-trichlorotrifluoroethane 600.89
    DMS 305.81
    cumene 107.57
    2-octanol 149.04
    2-hexanone 302.71
    octyl acetate 228.06
    limonene 189.98
    1,2-dimethoxyethane 527.45
    ethyl orthosilicate 138.35
    tributyl phosphate 164.53
    diacetone alcohol 333.72
    N,N-dimethylaniline 229.95
    acrylonitrile 512.11
    aniline 319.31
    1,3-propanediol 242.22
    bromobenzene 509.07
    dibromomethane 480.3
    1,1,2,2-tetrachloroethane 949.67
    2-methyl-cyclohexyl acetate 255.91
    tetrabutyl urea 246.98
    diisobutyl methanol 114.06
    2-phenylethanol 296.46
    styrene 217.02
    dioctyl adipate 244.93
    dimethyl sulfate 321.7
    ethyl butyrate 226.66
    methyl lactate 220.12
    butyl lactate 251.11
    diethyl carbonate 168.47
    propanediol butyl ether 338.43
    triethyl orthoformate 179.61
    p-tert-butyltoluene 126.89
    methyl 4-tert-butylbenzoate 371.72
    morpholine 671.37
    tert-butylamine 174.94
    n-dodecanol 114.23
    dimethoxymethane 393.11
    ethylene carbonate 454.5
    cyrene 338.69
    2-ethoxyethyl acetate 315.52
    2-ethylhexyl acetate 246.94
    1,2,4-trichlorobenzene 564.52
    4-methylpyridine 717.33
    dibutyl ether 205.55
    2,6-dimethyl-4-heptanol 114.06
    DEF 492.42
    dimethyl isosorbide 515.62
    tetrachloroethylene 542.2
    eugenol 352.37
    triacetin 383.67
    span 80 331.59
    1,4-butanediol 128.56
    1,1-dichloroethane 478.07
    2-methyl-1-pentanol 168.84
    methyl formate 430.16
    2-methyl-1-butanol 190.37
    n-decane 43.66
    butyronitrile 359.37
    3,7-dimethyl-1-octanol 191.99
    1-chlorooctane 161.42
    1-chlorotetradecane 76.86
    n-nonane 42.81
    undecane 33.77
    tert-butylcyclohexane 39.55
    cyclooctane 36.09
    cyclopentanol 378.67
    tetrahydropyran 588.51
    tert-amyl methyl ether 222.34
    2,5,8-trioxanonane 469.1
    1-hexene 114.15
    2-isopropoxyethanol 192.24
    2,2,2-trifluoroethanol 167.8
    methyl butyrate 310.07

    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