1,2,3-Trithiane

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  • Identifiers

    CAS number
    3325-33-5

    Molecular formula
    C3H6S3

    SMILES
    C1CSSSC1

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 84.92%
    Meaty 54.39%
    Garlic 53.11%
    Mushroom 51.17%
    Onion 50.72%
    Alliaceous 47.51%
    Roasted 43.24%
    Cooked 34.44%
    Savory 32.75%
    Vegetable 29.07%

     

    Flavor
    Sulfurous 43.8%
    Alliaceous 40.53%
    Roasted 36.79%
    Garlic 33.23%
    Onion 32.88%
    Mushroom 32.31%
    Fishy 31.81%
    Sulfur 27.46%
    Savory 27.39%
    Meaty 26.09%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    3.63 (weak acid)

    Molecular weight
    138.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    246°C

    Melting point expt.

    • 46 °C

    Flash point

    • 87.04 ˚C est.

  • Synonyms

    • 1,2,3-Trithiane
    • 1,2,3-trithiacyclohexane
    • 1,2,3-Trithian
    • TYP41AL8SG
    • N-Trithiane, 8CI
    • V-TRITHIANE
    • CHEBI:39194
    • DTXSID00954892
    • RefChem:71445
    • DTXCID101382901
    • BVOMRRWJQOJMPA-UHFFFAOYSA-N
    • trithiane
    • 3325-33-5
    • UNII-TYP41AL8SG
    • SCHEMBL1041232
    • SCHEMBL3414982
    • SCHEMBL5671252
    • SCHEMBL14312013
    • SCHEMBL19066544
    • Q27119769
    • 3325-33-5

  • Applications

    1,2,3-Trithiane is primarily used as a sulfur-containing building block and protecting group in organic synthesis. It forms thioacetal derivatives that mask carbonyls (aldehyde and ketone), enabling controlled transformations and subsequent deprotection to reveal the carbonyl functionality. It also serves as a versatile intermediate for constructing sulfur-rich heterocycles and related reagents, and is explored as a precursor in sulfur-containing polymers and advanced materials for coatings or electronics research. In addition, it is employed in umpolung-type strategies analogous to 1,3-dithiane chemistry, allowing carbon-chain assembly from masked carbonyls. Practical use is typically at the research or process-development level and depends on formulation routes and regulatory considerations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 24.75
    methanol 24.11
    isopropanol 22.84
    water 0.13
    ethyl acetate 142.04
    n-propanol 25.29
    acetone 264.33
    n-butanol 26.62
    acetonitrile 118.99
    DMF 407.57
    toluene 177.17
    isobutanol 21.07
    1,4-dioxane 329.11
    methyl acetate 156.84
    THF 443.53
    2-butanone 175.75
    n-pentanol 26.21
    sec-butanol 22.8
    n-hexane 8.76
    ethylene glycol 11.15
    NMP 507.42
    cyclohexane 40.39
    DMSO 431.85
    n-butyl acetate 144.93
    n-octanol 38.23
    chloroform 448.37
    n-propyl acetate 107.39
    acetic acid 94.98
    dichloromethane 383.0
    cyclohexanone 397.77
    propylene glycol 13.86
    isopropyl acetate 101.28
    DMAc 302.06
    2-ethoxyethanol 67.01
    isopentanol 27.24
    n-heptane 24.47
    ethyl formate 97.88
    1,2-dichloroethane 243.25
    n-hexanol 40.51
    2-methoxyethanol 92.2
    isobutyl acetate 77.15
    tetrachloromethane 90.95
    n-pentyl acetate 104.94
    transcutol 399.63
    n-heptanol 29.84
    ethylbenzene 68.1
    MIBK 96.94
    2-propoxyethanol 96.02
    tert-butanol 41.31
    MTBE 60.31
    2-butoxyethanol 70.59
    propionic acid 62.63
    o-xylene 109.47
    formic acid 19.88
    diethyl ether 79.58
    m-xylene 102.38
    p-xylene 94.72
    chlorobenzene 275.08
    dimethyl carbonate 93.05
    n-octane 11.71
    formamide 44.69
    cyclopentanone 534.35
    2-pentanone 148.11
    anisole 168.35
    cyclopentyl methyl ether 194.15
    gamma-butyrolactone 501.76
    1-methoxy-2-propanol 79.35
    pyridine 395.6
    3-pentanone 145.6
    furfural 602.72
    n-dodecane 10.4
    diethylene glycol 75.35
    diisopropyl ether 40.7
    tert-amyl alcohol 32.93
    acetylacetone 309.89
    n-hexadecane 12.54
    acetophenone 199.9
    methyl propionate 119.76
    isopentyl acetate 125.82
    trichloroethylene 631.64
    n-nonanol 39.13
    cyclohexanol 62.51
    benzyl alcohol 100.53
    2-ethylhexanol 45.57
    isooctanol 29.01
    dipropyl ether 99.03
    1,2-dichlorobenzene 279.6
    ethyl lactate 53.42
    propylene carbonate 270.41
    n-methylformamide 107.19
    2-pentanol 24.0
    n-pentane 9.31
    1-propoxy-2-propanol 91.93
    1-methoxy-2-propyl acetate 169.17
    2-(2-methoxypropoxy) propanol 112.26
    mesitylene 76.6
    ε-caprolactone 281.51
    p-cymene 73.21
    epichlorohydrin 378.34
    1,1,1-trichloroethane 307.74
    2-aminoethanol 17.39
    morpholine-4-carbaldehyde 472.83
    sulfolane 644.16
    2,2,4-trimethylpentane 8.16
    2-methyltetrahydrofuran 242.22
    n-hexyl acetate 126.81
    isooctane 7.29
    2-(2-butoxyethoxy)ethanol 138.15
    sec-butyl acetate 79.42
    tert-butyl acetate 129.43
    decalin 22.9
    glycerin 30.17
    diglyme 324.25
    acrylic acid 80.08
    isopropyl myristate 68.4
    n-butyric acid 93.24
    acetyl acetate 166.53
    di(2-ethylhexyl) phthalate 65.24
    ethyl propionate 92.83
    nitromethane 309.53
    1,2-diethoxyethane 183.61
    benzonitrile 223.38
    trioctyl phosphate 43.85
    1-bromopropane 107.17
    gamma-valerolactone 578.61
    n-decanol 32.22
    triethyl phosphate 80.82
    4-methyl-2-pentanol 20.52
    propionitrile 78.91
    vinylene carbonate 287.3
    1,1,2-trichlorotrifluoroethane 269.43
    DMS 157.16
    cumene 48.28
    2-octanol 25.31
    2-hexanone 113.23
    octyl acetate 77.26
    limonene 99.68
    1,2-dimethoxyethane 197.04
    ethyl orthosilicate 73.91
    tributyl phosphate 57.12
    diacetone alcohol 115.07
    N,N-dimethylaniline 115.4
    acrylonitrile 137.23
    aniline 128.4
    1,3-propanediol 29.43
    bromobenzene 340.87
    dibromomethane 255.93
    1,1,2,2-tetrachloroethane 415.57
    2-methyl-cyclohexyl acetate 110.69
    tetrabutyl urea 88.93
    diisobutyl methanol 44.04
    2-phenylethanol 104.92
    styrene 108.98
    dioctyl adipate 103.99
    dimethyl sulfate 211.21
    ethyl butyrate 132.07
    methyl lactate 67.82
    butyl lactate 76.11
    diethyl carbonate 97.43
    propanediol butyl ether 69.8
    triethyl orthoformate 105.82
    p-tert-butyltoluene 74.54
    methyl 4-tert-butylbenzoate 146.79
    morpholine 243.18
    tert-butylamine 26.74
    n-dodecanol 28.69
    dimethoxymethane 175.46
    ethylene carbonate 205.23
    cyrene 154.08
    2-ethoxyethyl acetate 165.93
    2-ethylhexyl acetate 115.52
    1,2,4-trichlorobenzene 328.18
    4-methylpyridine 323.2
    dibutyl ether 88.53
    2,6-dimethyl-4-heptanol 44.04
    DEF 183.43
    dimethyl isosorbide 279.33
    tetrachloroethylene 272.49
    eugenol 133.64
    triacetin 195.56
    span 80 110.33
    1,4-butanediol 16.69
    1,1-dichloroethane 201.84
    2-methyl-1-pentanol 25.79
    methyl formate 124.12
    2-methyl-1-butanol 23.59
    n-decane 15.44
    butyronitrile 81.9
    3,7-dimethyl-1-octanol 46.14
    1-chlorooctane 52.87
    1-chlorotetradecane 27.7
    n-nonane 14.72
    undecane 12.12
    tert-butylcyclohexane 17.13
    cyclooctane 19.81
    cyclopentanol 78.2
    tetrahydropyran 229.65
    tert-amyl methyl ether 58.45
    2,5,8-trioxanonane 252.24
    1-hexene 27.61
    2-isopropoxyethanol 58.96
    2,2,2-trifluoroethanol 54.39
    methyl butyrate 122.98

    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