1,2,3-Trithiane-5-carboxylic acid

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  • Identifiers

    CAS number
    62574-21-4

    Molecular formula
    C4H6O2S3

    SMILES
    C1C(CSSS1)C(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 66.96%
    Meaty 56.5%
    Roasted 51.87%
    Savory 37.62%
    Cooked 37.5%
    Onion 34.98%
    Garlic 31.52%
    Alliaceous 30.78%
    Odorless 27.59%
    Beefy 27.06%

     

    Flavor
    Roasted 34.69%
    Cooked 28.47%
    Odorless 27.45%
    Nutty 24.22%
    Sulfur 23.13%
    Taco 23.13%
    Bouillon 22.63%
    Sulfurous 21.95%
    Scallion 21.82%
    Meaty 21.8%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    0.7

    pKa est.
    4.33 (weak acid)

    Molecular weight
    182.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    378°C

    Flash point

    • 172.2 ˚C est.

  • Synonyms

    • 1,2,3-Trithiane-5-carboxylic acid
    • RefChem:71446
    • trithiane-5-carboxylic acid
    • 123-T-5-CA
    • 62574-21-4
    • SCHEMBL17359985
    • 62574-21-4

  • Applications

    1,2,3-Trithiane-5-carboxylic acid (CAS 62574-21-4) is used primarily as an advanced synthetic intermediate in organic chemistry, providing a sulfur-rich trithiane framework for constructing sulfur-containing heterocycles. Its carboxylic acid functionality enables standard amide and ester couplings, making it a versatile building block in pharmaceutical and agrochemical R&D. The compound is also explored as a precursor to sulfur-containing monomers and functional derivatives in polymer and materials science, including coatings and specialty plastics. In medicinal chemistry and chemical biology, it serves as a scaffold for synthesizing sulfur-containing frameworks and drug-like candidates, often evaluated for diversification or as part of multi-step synthetic sequences. Additionally, it may be considered in electronics-related or functional materials research where sulfur heterocycles can contribute to electronic properties, subject to formulation constraints and regulatory considerations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 29.42
    methanol 33.92
    isopropanol 28.97
    water 1.58
    ethyl acetate 33.32
    n-propanol 25.67
    acetone 88.78
    n-butanol 25.2
    acetonitrile 31.73
    DMF 295.82
    toluene 22.45
    isobutanol 22.16
    1,4-dioxane 92.82
    methyl acetate 56.0
    THF 133.31
    2-butanone 73.62
    n-pentanol 28.52
    sec-butanol 30.76
    n-hexane 1.55
    ethylene glycol 18.19
    NMP 253.96
    cyclohexane 3.49
    DMSO 210.42
    n-butyl acetate 40.15
    n-octanol 26.39
    chloroform 46.56
    n-propyl acetate 41.4
    acetic acid 55.0
    dichloromethane 44.25
    cyclohexanone 122.73
    propylene glycol 22.2
    isopropyl acetate 32.06
    DMAc 265.14
    2-ethoxyethanol 79.37
    isopentanol 29.47
    n-heptane 2.68
    ethyl formate 38.12
    1,2-dichloroethane 39.0
    n-hexanol 30.1
    2-methoxyethanol 93.03
    isobutyl acetate 28.71
    tetrachloromethane 7.75
    n-pentyl acetate 41.71
    transcutol 174.72
    n-heptanol 28.63
    ethylbenzene 17.62
    MIBK 42.57
    2-propoxyethanol 69.97
    tert-butanol 45.63
    MTBE 34.81
    2-butoxyethanol 62.74
    propionic acid 36.31
    o-xylene 27.29
    formic acid 36.25
    diethyl ether 21.33
    m-xylene 23.63
    p-xylene 25.77
    chlorobenzene 30.38
    dimethyl carbonate 33.37
    n-octane 1.99
    formamide 75.72
    cyclopentanone 162.83
    2-pentanone 53.36
    anisole 50.69
    cyclopentyl methyl ether 53.9
    gamma-butyrolactone 147.06
    1-methoxy-2-propanol 76.19
    pyridine 81.57
    3-pentanone 40.36
    furfural 182.47
    n-dodecane 2.18
    diethylene glycol 67.13
    diisopropyl ether 11.84
    tert-amyl alcohol 46.4
    acetylacetone 83.59
    n-hexadecane 2.53
    acetophenone 74.21
    methyl propionate 40.87
    isopentyl acetate 40.58
    trichloroethylene 91.11
    n-nonanol 25.33
    cyclohexanol 37.25
    benzyl alcohol 58.79
    2-ethylhexanol 23.68
    isooctanol 25.76
    dipropyl ether 19.07
    1,2-dichlorobenzene 37.99
    ethyl lactate 33.86
    propylene carbonate 79.18
    n-methylformamide 86.94
    2-pentanol 23.39
    n-pentane 1.66
    1-propoxy-2-propanol 54.69
    1-methoxy-2-propyl acetate 56.6
    2-(2-methoxypropoxy) propanol 65.64
    mesitylene 18.43
    ε-caprolactone 100.3
    p-cymene 17.43
    epichlorohydrin 125.7
    1,1,1-trichloroethane 28.51
    2-aminoethanol 27.42
    morpholine-4-carbaldehyde 245.35
    sulfolane 214.94
    2,2,4-trimethylpentane 2.33
    2-methyltetrahydrofuran 78.85
    n-hexyl acetate 46.4
    isooctane 1.86
    2-(2-butoxyethoxy)ethanol 81.63
    sec-butyl acetate 31.3
    tert-butyl acetate 44.58
    decalin 3.56
    glycerin 45.15
    diglyme 153.37
    acrylic acid 43.72
    isopropyl myristate 23.77
    n-butyric acid 41.27
    acetyl acetate 30.98
    di(2-ethylhexyl) phthalate 30.92
    ethyl propionate 29.25
    nitromethane 129.26
    1,2-diethoxyethane 53.46
    benzonitrile 60.58
    trioctyl phosphate 22.68
    1-bromopropane 13.39
    gamma-valerolactone 231.85
    n-decanol 20.57
    triethyl phosphate 24.24
    4-methyl-2-pentanol 20.11
    propionitrile 24.56
    vinylene carbonate 82.86
    1,1,2-trichlorotrifluoroethane 110.18
    DMS 44.32
    cumene 15.67
    2-octanol 24.56
    2-hexanone 52.09
    octyl acetate 30.44
    limonene 21.94
    1,2-dimethoxyethane 124.49
    ethyl orthosilicate 22.71
    tributyl phosphate 24.34
    diacetone alcohol 73.72
    N,N-dimethylaniline 50.75
    acrylonitrile 43.81
    aniline 42.58
    1,3-propanediol 38.44
    bromobenzene 24.96
    dibromomethane 25.5
    1,1,2,2-tetrachloroethane 76.25
    2-methyl-cyclohexyl acetate 40.64
    tetrabutyl urea 41.26
    diisobutyl methanol 18.62
    2-phenylethanol 52.62
    styrene 19.46
    dioctyl adipate 37.41
    dimethyl sulfate 79.91
    ethyl butyrate 32.96
    methyl lactate 44.44
    butyl lactate 42.92
    diethyl carbonate 23.5
    propanediol butyl ether 67.21
    triethyl orthoformate 27.55
    p-tert-butyltoluene 17.34
    methyl 4-tert-butylbenzoate 66.59
    morpholine 103.66
    tert-butylamine 24.25
    n-dodecanol 16.46
    dimethoxymethane 86.69
    ethylene carbonate 57.23
    cyrene 94.54
    2-ethoxyethyl acetate 61.29
    2-ethylhexyl acetate 33.38
    1,2,4-trichlorobenzene 51.65
    4-methylpyridine 82.36
    dibutyl ether 22.23
    2,6-dimethyl-4-heptanol 18.62
    DEF 82.14
    dimethyl isosorbide 110.83
    tetrachloroethylene 53.19
    eugenol 71.89
    triacetin 63.0
    span 80 57.65
    1,4-butanediol 27.47
    1,1-dichloroethane 26.26
    2-methyl-1-pentanol 31.3
    methyl formate 74.14
    2-methyl-1-butanol 26.84
    n-decane 3.23
    butyronitrile 27.83
    3,7-dimethyl-1-octanol 27.24
    1-chlorooctane 12.64
    1-chlorotetradecane 6.27
    n-nonane 2.72
    undecane 2.6
    tert-butylcyclohexane 3.14
    cyclooctane 2.23
    cyclopentanol 46.36
    tetrahydropyran 53.19
    tert-amyl methyl ether 32.39
    2,5,8-trioxanonane 111.3
    1-hexene 6.63
    2-isopropoxyethanol 61.38
    2,2,2-trifluoroethanol 41.29
    methyl butyrate 46.41

    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