Thietane

Overview IFRA Request a quote

  • Identifiers

    CAS number
    287-27-4

    Molecular formula
    C3H6S

    SMILES
    C1CSC1

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 77.76%
    Alliaceous 55.98%
    Meaty 51.0%
    Garlic 50.54%
    Onion 47.07%
    Roasted 39.45%
    Mushroom 37.91%
    Vegetable 35.99%
    Burnt 33.43%
    Savory 31.72%

     

    Flavor
    Sulfurous 48.12%
    Roasted 46.34%
    Alliaceous 45.31%
    Garlic 39.07%
    Onion 37.36%
    Fishy 33.66%
    Vegetable 29.65%
    Ammoniacal 28.85%
    Solvent 28.39%
    Sulfur 28.12%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.0

    pKa est.
    6.94 (neutral)

    Molecular weight
    74.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    91°C

    Flash point

    • 0.95 ˚C est.

  • Synonyms

    • Thietane
    • Trimethylene sulfide
    • 287-27-4
    • THIACYCLOBUTANE
    • Propane, 1,3-epithio-
    • UNII-1O7C19QQDB
    • 1O7C19QQDB
    • 1,3-epithio propane
    • EINECS 206-015-0
    • NSC 56443
    • NSC-56443
    • DTXSID7059773
    • CHEBI:87565
    • RefChem:189390
    • Trimethylene sulfide (8CI)
    • DTXCID1037854
    • 206-015-0
    • InChI=1/C3H6S/c1-2-4-3-1/h1-3H
    • XSROQCDVUIHRSI-UHFFFAOYSA-N
    • MFCD00042751
    • SCHEMBL27207
    • SCHEMBL43805
    • SCHEMBL342826
    • SCHEMBL14698201
    • SCHEMBL17985191
    • SCHEMBL20521019
    • NSC56443
    • AKOS015840983
    • Trimethylene sulfide, >=96.0% (GC)
    • DB-246430
    • NS00028533
    • ST45021214
    • T0474
    • D92349
    • Q127300
    • 25821-32-3
    • 287-27-4

  • Applications

    Thietane is primarily used as a reactive building block in organic synthesis to access sulfur-containing heterocycles, serving as a versatile intermediate for the production of pharmaceuticals and agrochemicals. In materials science, thietane derivatives are explored as precursors for specialty polymers and coatings, providing sulfur-containing motifs or crosslinking functionality. In fragrance applications, thietane can be employed as a fragrance precursor or sulfur-containing scaffold in select formulations. It also appears in research and development settings as a starting material for synthesizing novel materials and more complex sulfur compounds. All uses are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 315.16
    methanol 281.23
    isopropanol 208.4
    water 0.88
    ethyl acetate 158.09
    n-propanol 240.72
    acetone 413.49
    n-butanol 231.11
    acetonitrile 177.11
    DMF 273.57
    toluene 113.39
    isobutanol 157.96
    1,4-dioxane 345.55
    methyl acetate 153.9
    THF 662.76
    2-butanone 235.74
    n-pentanol 134.08
    sec-butanol 167.49
    n-hexane 58.32
    ethylene glycol 97.41
    NMP 304.57
    cyclohexane 161.25
    DMSO 450.12
    n-butyl acetate 274.81
    n-octanol 98.65
    chloroform 541.22
    n-propyl acetate 126.23
    acetic acid 382.26
    dichloromethane 411.15
    cyclohexanone 446.45
    propylene glycol 129.01
    isopropyl acetate 95.84
    DMAc 151.48
    2-ethoxyethanol 157.21
    isopentanol 141.69
    n-heptane 150.25
    ethyl formate 130.01
    1,2-dichloroethane 255.45
    n-hexanol 257.06
    2-methoxyethanol 280.55
    isobutyl acetate 85.51
    tetrachloromethane 126.49
    n-pentyl acetate 117.73
    transcutol 524.0
    n-heptanol 120.68
    ethylbenzene 50.59
    MIBK 102.32
    2-propoxyethanol 292.98
    tert-butanol 188.93
    MTBE 113.38
    2-butoxyethanol 168.53
    propionic acid 227.79
    o-xylene 68.31
    formic acid 97.4
    diethyl ether 174.14
    m-xylene 73.03
    p-xylene 64.58
    chlorobenzene 170.16
    dimethyl carbonate 61.51
    n-octane 36.84
    formamide 123.87
    cyclopentanone 550.4
    2-pentanone 203.81
    anisole 95.93
    cyclopentyl methyl ether 288.73
    gamma-butyrolactone 446.57
    1-methoxy-2-propanol 211.48
    pyridine 336.65
    3-pentanone 155.62
    furfural 368.35
    n-dodecane 19.8
    diethylene glycol 210.46
    diisopropyl ether 57.14
    tert-amyl alcohol 135.38
    acetylacetone 202.36
    n-hexadecane 21.87
    acetophenone 95.95
    methyl propionate 138.49
    isopentyl acetate 174.65
    trichloroethylene 441.57
    n-nonanol 85.93
    cyclohexanol 262.3
    benzyl alcohol 95.91
    2-ethylhexanol 171.17
    isooctanol 87.84
    dipropyl ether 243.19
    1,2-dichlorobenzene 140.14
    ethyl lactate 66.84
    propylene carbonate 220.16
    n-methylformamide 172.77
    2-pentanol 148.22
    n-pentane 75.19
    1-propoxy-2-propanol 289.96
    1-methoxy-2-propyl acetate 167.29
    2-(2-methoxypropoxy) propanol 126.95
    mesitylene 48.08
    ε-caprolactone 279.28
    p-cymene 82.22
    epichlorohydrin 342.14
    1,1,1-trichloroethane 246.02
    2-aminoethanol 158.29
    morpholine-4-carbaldehyde 285.54
    sulfolane 500.28
    2,2,4-trimethylpentane 22.44
    2-methyltetrahydrofuran 366.08
    n-hexyl acetate 137.11
    isooctane 20.95
    2-(2-butoxyethoxy)ethanol 195.99
    sec-butyl acetate 72.43
    tert-butyl acetate 101.58
    decalin 34.6
    glycerin 155.68
    diglyme 338.5
    acrylic acid 212.89
    isopropyl myristate 65.25
    n-butyric acid 287.23
    acetyl acetate 109.07
    di(2-ethylhexyl) phthalate 60.64
    ethyl propionate 93.13
    nitromethane 316.09
    1,2-diethoxyethane 208.87
    benzonitrile 147.22
    trioctyl phosphate 54.0
    1-bromopropane 194.12
    gamma-valerolactone 471.36
    n-decanol 67.09
    triethyl phosphate 66.19
    4-methyl-2-pentanol 67.65
    propionitrile 157.97
    vinylene carbonate 195.26
    1,1,2-trichlorotrifluoroethane 284.87
    DMS 80.17
    cumene 37.82
    2-octanol 71.94
    2-hexanone 138.92
    octyl acetate 83.07
    limonene 145.18
    1,2-dimethoxyethane 220.66
    ethyl orthosilicate 68.62
    tributyl phosphate 64.83
    diacetone alcohol 144.83
    N,N-dimethylaniline 66.14
    acrylonitrile 184.76
    aniline 154.08
    1,3-propanediol 194.0
    bromobenzene 169.62
    dibromomethane 332.21
    1,1,2,2-tetrachloroethane 358.68
    2-methyl-cyclohexyl acetate 120.24
    tetrabutyl urea 90.96
    diisobutyl methanol 99.33
    2-phenylethanol 135.42
    styrene 70.65
    dioctyl adipate 95.23
    dimethyl sulfate 89.45
    ethyl butyrate 167.14
    methyl lactate 90.21
    butyl lactate 105.14
    diethyl carbonate 90.85
    propanediol butyl ether 154.52
    triethyl orthoformate 120.78
    p-tert-butyltoluene 76.29
    methyl 4-tert-butylbenzoate 98.78
    morpholine 377.29
    tert-butylamine 133.42
    n-dodecanol 56.58
    dimethoxymethane 168.27
    ethylene carbonate 164.06
    cyrene 112.1
    2-ethoxyethyl acetate 128.63
    2-ethylhexyl acetate 147.81
    1,2,4-trichlorobenzene 161.62
    4-methylpyridine 220.46
    dibutyl ether 147.2
    2,6-dimethyl-4-heptanol 99.33
    DEF 168.47
    dimethyl isosorbide 195.29
    tetrachloroethylene 278.99
    eugenol 105.25
    triacetin 125.18
    span 80 165.29
    1,4-butanediol 80.4
    1,1-dichloroethane 248.32
    2-methyl-1-pentanol 89.34
    methyl formate 130.03
    2-methyl-1-butanol 139.77
    n-decane 34.37
    butyronitrile 184.16
    3,7-dimethyl-1-octanol 93.69
    1-chlorooctane 81.56
    1-chlorotetradecane 37.11
    n-nonane 39.41
    undecane 24.22
    tert-butylcyclohexane 29.55
    cyclooctane 54.18
    cyclopentanol 277.87
    tetrahydropyran 428.24
    tert-amyl methyl ether 93.5
    2,5,8-trioxanonane 231.95
    1-hexene 110.73
    2-isopropoxyethanol 113.61
    2,2,2-trifluoroethanol 108.31
    methyl butyrate 127.12

    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