2-Mercaptothiazole

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  • Identifiers

    CAS number
    5685-05-2

    Molecular formula
    C3H3NS2

    SMILES
    C1=CSC(=S)N1

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 71.39%
    Garlic 49.37%
    Burnt 44.28%
    Pungent 40.99%
    Meaty 38.82%
    Alliaceous 38.2%
    Onion 37.81%
    Roasted 33.76%
    Odorless 32.49%
    Cooked 32.26%

     

    Flavor
    Nutty 49.17%
    Sulfur 43.15%
    Bitter 37.17%
    Pungent 33.15%
    Roasted 28.99%
    Mustard 28.16%
    Horseradish 24.59%
    Chocolate 24.52%
    Hazelnut 22.59%
    Vegetable 22.51%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.9

    pKa est.
    5.95 (weak acid)

    Molecular weight
    117.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    350°C

    Flash point

    • 87.83 ˚C est.

  • Synonyms

    • 2-Mercaptothiazole
    • 2(3H)-Thiazolethione
    • 5685-05-2
    • Thiazoline-2-thione
    • 2-Mercapto-1,3-thiazole
    • 4-Thiazoline-2-thione
    • I103PUS4QR
    • NSC-24294
    • NSC-41217
    • delta4-Thiazoline-2-thione
    • DTXSID50205381
    • RefChem:897671
    • DTXCID50127872
    • 423-680-4
    • 611-429-3
    • 617-322-8
    • 82358-09-6
    • 2-Thiazolethiol
    • thiazole-2(3h)-thione
    • thiazole-2-thiol
    • 1,3-thiazole-2-thiol
    • 3H-thiazole-2-thione
    • 3H-1,3-thiazole-2-thione
    • MFCD00022449
    • 1,3-Thiazole-2(3H)-thione
    • .DELTA.4-Thiazoline-2-thione
    • C3H3NS2
    • 2-Mercapto thiazole
    • NSC24294
    • 2,3-dihydro-1,3-thiazole-2-thione
    • 2-thiothiazole
    • 2-thioxothiazole
    • Thiazolidinethione
    • thiazole-2-thione
    • n-acetyl thiazolidinethione
    • UNII-I103PUS4QR
    • SCHEMBL23753
    • SCHEMBL163527
    • SCHEMBL207048
    • SCHEMBL407865
    • SCHEMBL3489998
    • SCHEMBL8900197
    • 1,3-Thiazol-2-yl hydrosulfide
    • OCVLSHAVSIYKLI-UHFFFAOYSA-
    • 1,3-Thiazol-2-yl hydrosulfide #
    • NSC41217
    • MFCD00971921
    • NSC 24294
    • NSC 41217
    • SBB066357
    • AKOS000148212
    • AKOS028108754
    • CS-W011225
    • AS-15499
    • SY049804
    • SY113609
    • DB-000397
    • DB-021263
    • CS-0166787
    • M1739
    • NS00006916
    • ST50410429
    • EN300-52978
    • E82072
    • 358M096
    • A840307
    • F354382
    • F996578
    • InChI=1/C3H3NS2/c5-3-4-1-2-6-3/h1-2H,(H,4,5)
    • 5685-05-2

  • Applications

    2-Mercaptothiazole, CAS 5685-05-2, is typically used as a chemical intermediate in the synthesis of thiazole derivatives and sulfur-containing metal-binding ligands. It may also serve as a building block for polymers and specialty stabilizers in plastics and coatings, and as a chelating component in formulations such as coatings, inks, and cleaners. The compound's thiol and thiazole features make it suitable for evaluation in corrosion-protective applications on metal surfaces and as a starting material for heterocyclic chemistry in research and development.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 108.75
    methanol 171.72
    isopropanol 98.55
    water 4.39
    ethyl acetate 81.91
    n-propanol 98.13
    acetone 313.52
    n-butanol 95.22
    acetonitrile 89.03
    DMF 999.37
    toluene 20.62
    isobutanol 72.73
    1,4-dioxane 220.02
    methyl acetate 127.4
    THF 332.74
    2-butanone 194.59
    n-pentanol 73.47
    sec-butanol 84.8
    n-hexane 0.58
    ethylene glycol 90.01
    NMP 387.14
    cyclohexane 1.49
    DMSO 672.97
    n-butyl acetate 53.61
    n-octanol 33.47
    chloroform 39.32
    n-propyl acetate 58.87
    acetic acid 120.97
    dichloromethane 29.31
    cyclohexanone 156.66
    propylene glycol 94.72
    isopropyl acetate 58.82
    DMAc 603.98
    2-ethoxyethanol 201.03
    isopentanol 73.97
    n-heptane 2.94
    ethyl formate 73.15
    1,2-dichloroethane 34.26
    n-hexanol 55.32
    2-methoxyethanol 345.95
    isobutyl acetate 42.43
    tetrachloromethane 9.01
    n-pentyl acetate 46.78
    transcutol 306.21
    n-heptanol 37.49
    ethylbenzene 8.56
    MIBK 78.01
    2-propoxyethanol 156.37
    tert-butanol 119.75
    MTBE 72.44
    2-butoxyethanol 95.06
    propionic acid 79.62
    o-xylene 17.71
    formic acid 85.38
    diethyl ether 57.6
    m-xylene 17.22
    p-xylene 12.78
    chlorobenzene 29.45
    dimethyl carbonate 95.19
    n-octane 1.24
    formamide 166.2
    cyclopentanone 247.8
    2-pentanone 133.9
    anisole 63.24
    cyclopentyl methyl ether 89.82
    gamma-butyrolactone 192.5
    1-methoxy-2-propanol 250.63
    pyridine 112.13
    3-pentanone 94.96
    furfural 211.13
    n-dodecane 1.69
    diethylene glycol 185.38
    diisopropyl ether 16.95
    tert-amyl alcohol 93.54
    acetylacetone 182.79
    n-hexadecane 1.91
    acetophenone 72.43
    methyl propionate 101.7
    isopentyl acetate 49.54
    trichloroethylene 81.76
    n-nonanol 32.65
    cyclohexanol 63.95
    benzyl alcohol 69.41
    2-ethylhexanol 31.76
    isooctanol 31.41
    dipropyl ether 37.58
    1,2-dichlorobenzene 28.99
    ethyl lactate 55.75
    propylene carbonate 89.79
    n-methylformamide 259.95
    2-pentanol 60.61
    n-pentane 1.39
    1-propoxy-2-propanol 111.29
    1-methoxy-2-propyl acetate 97.86
    2-(2-methoxypropoxy) propanol 111.89
    mesitylene 11.73
    ε-caprolactone 104.12
    p-cymene 13.48
    epichlorohydrin 178.43
    1,1,1-trichloroethane 37.93
    2-aminoethanol 113.55
    morpholine-4-carbaldehyde 396.94
    sulfolane 288.57
    2,2,4-trimethylpentane 2.01
    2-methyltetrahydrofuran 130.68
    n-hexyl acetate 51.28
    isooctane 1.65
    2-(2-butoxyethoxy)ethanol 139.04
    sec-butyl acetate 41.0
    tert-butyl acetate 74.12
    decalin 1.52
    glycerin 180.52
    diglyme 231.87
    acrylic acid 90.27
    isopropyl myristate 29.55
    n-butyric acid 84.92
    acetyl acetate 60.58
    di(2-ethylhexyl) phthalate 34.0
    ethyl propionate 47.23
    nitromethane 264.71
    1,2-diethoxyethane 92.38
    benzonitrile 55.9
    trioctyl phosphate 26.31
    1-bromopropane 14.46
    gamma-valerolactone 324.97
    n-decanol 26.88
    triethyl phosphate 28.58
    4-methyl-2-pentanol 37.48
    propionitrile 66.58
    vinylene carbonate 86.53
    1,1,2-trichlorotrifluoroethane 185.97
    DMS 58.52
    cumene 8.2
    2-octanol 26.8
    2-hexanone 81.43
    octyl acetate 37.87
    limonene 20.62
    1,2-dimethoxyethane 247.11
    ethyl orthosilicate 27.02
    tributyl phosphate 29.13
    diacetone alcohol 143.07
    N,N-dimethylaniline 48.97
    acrylonitrile 94.95
    aniline 64.51
    1,3-propanediol 154.21
    bromobenzene 20.0
    dibromomethane 14.36
    1,1,2,2-tetrachloroethane 75.0
    2-methyl-cyclohexyl acetate 41.32
    tetrabutyl urea 49.36
    diisobutyl methanol 24.61
    2-phenylethanol 60.54
    styrene 12.74
    dioctyl adipate 45.22
    dimethyl sulfate 173.08
    ethyl butyrate 43.86
    methyl lactate 111.82
    butyl lactate 53.82
    diethyl carbonate 30.22
    propanediol butyl ether 98.79
    triethyl orthoformate 37.41
    p-tert-butyltoluene 15.07
    methyl 4-tert-butylbenzoate 70.85
    morpholine 235.85
    tert-butylamine 48.87
    n-dodecanol 22.04
    dimethoxymethane 307.2
    ethylene carbonate 69.4
    cyrene 123.28
    2-ethoxyethyl acetate 78.89
    2-ethylhexyl acetate 37.4
    1,2,4-trichlorobenzene 45.45
    4-methylpyridine 104.27
    dibutyl ether 27.28
    2,6-dimethyl-4-heptanol 24.61
    DEF 174.71
    dimethyl isosorbide 163.86
    tetrachloroethylene 42.9
    eugenol 85.88
    triacetin 72.48
    span 80 86.27
    1,4-butanediol 84.74
    1,1-dichloroethane 37.29
    2-methyl-1-pentanol 54.29
    methyl formate 185.68
    2-methyl-1-butanol 69.95
    n-decane 2.13
    butyronitrile 63.04
    3,7-dimethyl-1-octanol 32.52
    1-chlorooctane 10.9
    1-chlorotetradecane 6.34
    n-nonane 1.69
    undecane 1.85
    tert-butylcyclohexane 1.87
    cyclooctane 0.89
    cyclopentanol 94.49
    tetrahydropyran 109.19
    tert-amyl methyl ether 60.44
    2,5,8-trioxanonane 192.78
    1-hexene 4.6
    2-isopropoxyethanol 126.73
    2,2,2-trifluoroethanol 70.06
    methyl butyrate 64.44

    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