1,3,5-Trithiane

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  • Identifiers

    CAS number
    291-21-4

    Molecular formula
    C3H6S3

    SMILES
    C1SCSCS1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 70.78%
    Meaty 50.21%
    Roasted 45.02%
    Mushroom 44.85%
    Garlic 41.85%
    Onion 39.29%
    Alliaceous 38.3%
    Sweet 33.15%
    Cooked 30.74%
    Burnt 30.66%

     

    Flavor
    Roasted 49.48%
    Alliaceous 41.0%
    Sulfurous 37.45%
    Mushroom 31.61%
    Meaty 29.92%
    Sulfur 28.61%
    Garlic 27.23%
    Onion 26.13%
    Vegetable 25.32%
    Savory 25.1%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    2.21 (strong acid)

    Molecular weight
    138.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    269°C

    Melting point expt.

    • 220 °C

    Flash point

    • 104.94 ˚C est.

  • Synonyms

    • 1,3,5-TRITHIANE
    • 291-21-4
    • s-Trithiane
    • Trithioformaldehyde
    • Thioform
    • Trimethylene trisulfide
    • 1,3,5-Trithiacyclohexane
    • Trimethylentrisulfid
    • Formaldehyde, thio-, trimer
    • 4AM764YC6X
    • NSC-1937
    • DTXSID2059778
    • CHEBI:39196
    • RefChem:72363
    • DTXCID6037930
    • 1,3,5-TTCH
    • 206-029-7
    • sym-Trithian
    • sym-Trithiane
    • Thioformaldehyde trimer
    • NSC 1937
    • MFCD00006653
    • 1,3,5-trithian
    • NSC1937
    • Thioform [Czech]
    • sym-Trithian [Czech]
    • sym.-Trithiane
    • Trimethylentrisulfid [Czech]
    • Trithiometaformaldehyde
    • EINECS 206-029-7
    • BRN 0079834
    • AI3-09774
    • C3H6S3
    • 1,5-Trithiane
    • S-Trithiane, 8CI
    • [1,3,5]trithiane
    • 1,5-Trithiacyclohexane
    • Tris(methylene sulfide)
    • WLN: T6S CS ESTJ
    • UNII-4AM764YC6X
    • SCHEMBL16803
    • 5-19-09-00105 (Beilstein Handbook Reference)
    • SCHEMBL565045
    • 1,3,5-Trithiane, 97%
    • SCHEMBL2322084
    • SCHEMBL5671255
    • BBL100052
    • SBB056869
    • STL511026
    • AKOS005255575
    • AS-56659
    • SY051696
    • DB-047528
    • NS00028636
    • ST50982922
    • T0532
    • D92358
    • Q2356063
    • InChI=1/C3H6S3/c1-4-2-6-3-5-1/h1-3H
    • 291-21-4

  • Applications

    1,3,5-Trithiane (CAS 291-21-4) is a six-membered sulfur-containing thioacetal used in organic synthesis as a masked aldehyde equivalent and as a protecting group for carbonyl compounds. It serves as a versatile building block for constructing sulfur-containing intermediates and heterocyclic motifs. In practical terms, it is commonly employed as an intermediate in pharmaceutical and agrochemical manufacturing, enabling access to more complex active ingredients, and as a starting point in polymer and materials chemistry to introduce thio-linked functionalities. It also finds use as a specialty intermediate for coatings and inks in certain formulations and as a reagent for designing sulfur-containing heterocycles in research, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 64.16
    methanol 66.46
    isopropanol 49.92
    water 0.98
    ethyl acetate 76.53
    n-propanol 60.53
    acetone 148.19
    n-butanol 57.07
    acetonitrile 63.36
    DMF 179.48
    toluene 82.6
    isobutanol 45.04
    1,4-dioxane 196.98
    methyl acetate 74.23
    THF 406.86
    2-butanone 106.24
    n-pentanol 42.73
    sec-butanol 48.44
    n-hexane 23.61
    ethylene glycol 26.79
    NMP 271.47
    cyclohexane 77.01
    DMSO 247.44
    n-butyl acetate 102.98
    n-octanol 55.18
    chloroform 287.64
    n-propyl acetate 63.1
    acetic acid 117.06
    dichloromethane 203.58
    cyclohexanone 255.26
    propylene glycol 33.88
    isopropyl acetate 54.7
    DMAc 121.47
    2-ethoxyethanol 69.5
    isopentanol 44.12
    n-heptane 57.26
    ethyl formate 60.0
    1,2-dichloroethane 140.89
    n-hexanol 72.67
    2-methoxyethanol 114.57
    isobutyl acetate 48.42
    tetrachloromethane 73.46
    n-pentyl acetate 79.33
    transcutol 247.49
    n-heptanol 55.52
    ethylbenzene 39.23
    MIBK 58.26
    2-propoxyethanol 113.62
    tert-butanol 60.5
    MTBE 48.86
    2-butoxyethanol 90.55
    propionic acid 80.59
    o-xylene 56.78
    formic acid 36.27
    diethyl ether 79.15
    m-xylene 55.19
    p-xylene 48.35
    chlorobenzene 119.81
    dimethyl carbonate 44.46
    n-octane 22.23
    formamide 56.65
    cyclopentanone 351.99
    2-pentanone 96.36
    anisole 72.34
    cyclopentyl methyl ether 181.01
    gamma-butyrolactone 315.35
    1-methoxy-2-propanol 96.24
    pyridine 204.31
    3-pentanone 85.54
    furfural 258.96
    n-dodecane 14.01
    diethylene glycol 88.74
    diisopropyl ether 32.71
    tert-amyl alcohol 47.59
    acetylacetone 111.51
    n-hexadecane 15.9
    acetophenone 83.95
    methyl propionate 74.4
    isopentyl acetate 80.79
    trichloroethylene 262.71
    n-nonanol 52.39
    cyclohexanol 101.5
    benzyl alcohol 64.53
    2-ethylhexanol 60.07
    isooctanol 45.47
    dipropyl ether 111.89
    1,2-dichlorobenzene 114.96
    ethyl lactate 41.64
    propylene carbonate 156.69
    n-methylformamide 83.51
    2-pentanol 45.36
    n-pentane 28.1
    1-propoxy-2-propanol 113.78
    1-methoxy-2-propyl acetate 96.13
    2-(2-methoxypropoxy) propanol 74.3
    mesitylene 38.75
    ε-caprolactone 174.88
    p-cymene 51.19
    epichlorohydrin 217.32
    1,1,1-trichloroethane 136.05
    2-aminoethanol 44.13
    morpholine-4-carbaldehyde 206.74
    sulfolane 389.16
    2,2,4-trimethylpentane 12.43
    2-methyltetrahydrofuran 213.51
    n-hexyl acetate 86.92
    isooctane 10.53
    2-(2-butoxyethoxy)ethanol 110.09
    sec-butyl acetate 43.84
    tert-butyl acetate 64.88
    decalin 23.71
    glycerin 56.71
    diglyme 195.15
    acrylic acid 85.83
    isopropyl myristate 47.04
    n-butyric acid 98.49
    acetyl acetate 64.91
    di(2-ethylhexyl) phthalate 45.21
    ethyl propionate 53.18
    nitromethane 139.75
    1,2-diethoxyethane 109.92
    benzonitrile 89.34
    trioctyl phosphate 38.24
    1-bromopropane 94.11
    gamma-valerolactone 292.21
    n-decanol 41.33
    triethyl phosphate 47.0
    4-methyl-2-pentanol 29.23
    propionitrile 61.75
    vinylene carbonate 140.38
    1,1,2-trichlorotrifluoroethane 169.66
    DMS 62.04
    cumene 31.9
    2-octanol 41.54
    2-hexanone 71.84
    octyl acetate 56.54
    limonene 77.17
    1,2-dimethoxyethane 115.17
    ethyl orthosilicate 46.91
    tributyl phosphate 42.1
    diacetone alcohol 76.29
    N,N-dimethylaniline 60.96
    acrylonitrile 81.3
    aniline 93.98
    1,3-propanediol 54.68
    bromobenzene 122.26
    dibromomethane 167.87
    1,1,2,2-tetrachloroethane 236.23
    2-methyl-cyclohexyl acetate 76.41
    tetrabutyl urea 62.71
    diisobutyl methanol 46.29
    2-phenylethanol 79.79
    styrene 50.48
    dioctyl adipate 64.4
    dimethyl sulfate 78.15
    ethyl butyrate 82.87
    methyl lactate 55.04
    butyl lactate 67.88
    diethyl carbonate 53.84
    propanediol butyl ether 81.95
    triethyl orthoformate 69.47
    p-tert-butyltoluene 50.13
    methyl 4-tert-butylbenzoate 91.7
    morpholine 203.0
    tert-butylamine 46.82
    n-dodecanol 34.32
    dimethoxymethane 113.58
    ethylene carbonate 112.42
    cyrene 101.51
    2-ethoxyethyl acetate 90.52
    2-ethylhexyl acetate 75.17
    1,2,4-trichlorobenzene 135.61
    4-methylpyridine 141.24
    dibutyl ether 78.06
    2,6-dimethyl-4-heptanol 46.29
    DEF 98.53
    dimethyl isosorbide 160.3
    tetrachloroethylene 181.81
    eugenol 83.07
    triacetin 90.1
    span 80 98.21
    1,4-butanediol 26.48
    1,1-dichloroethane 116.75
    2-methyl-1-pentanol 34.09
    methyl formate 69.79
    2-methyl-1-butanol 42.74
    n-decane 23.4
    butyronitrile 62.78
    3,7-dimethyl-1-octanol 48.35
    1-chlorooctane 53.88
    1-chlorotetradecane 26.06
    n-nonane 24.83
    undecane 17.25
    tert-butylcyclohexane 19.73
    cyclooctane 31.47
    cyclopentanol 130.54
    tetrahydropyran 221.56
    tert-amyl methyl ether 49.61
    2,5,8-trioxanonane 149.46
    1-hexene 45.3
    2-isopropoxyethanol 55.41
    2,2,2-trifluoroethanol 54.39
    methyl butyrate 67.72

    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