2-(Methylthio)benzothiazole

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  • Identifiers

    CAS number
    615-22-5

    Molecular formula
    C8H7NS2

    SMILES
    CSC1=NC2=CC=CC=C2S1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 79.32%
    Meaty 67.6%
    Roasted 67.38%
    Burnt 60.47%
    Coffee 57.58%
    Fatty 45.07%
    Nutty 44.0%
    Woody 43.81%
    Savory 42.21%
    Smoky 40.96%

     

    Flavor
    Roasted 55.02%
    Nutty 51.9%
    Coffee 47.48%
    Meaty 43.16%
    Sulfury 40.36%
    Vegetable 40.3%
    Roast 33.15%
    Green 30.84%
    Earthy 28.96%
    Onion 28.77%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    4.58 (weak acid)

    Molecular weight
    181.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    295°C

    Flash point

    • 133.37 ˚C est.

  • Synonyms

    • 2-(Methylthio)benzothiazole
    • 615-22-5
    • 2-Methylmercaptobenzothiazole
    • 2-(Methylthio)benzo[d]thiazole
    • 2-METHYLTHIOBENZOTHIAZOLE
    • 2-(Methylmercapto)benzothiazole
    • 2-methylsulfanyl-1,3-benzothiazole
    • Benzothiazole, 2-(methylthio)-
    • Methylcaptax
    • MTBT
    • 2-(Methylsulfanyl)-1,3-benzothiazole
    • 2-methylthio-1,3-benzothiazole
    • 2-(methylthio)-1,3-benzothiazole
    • CHEBI:1217
    • NSC 5352
    • NSC-5352
    • (Methylthio)Benzothiazole
    • EINECS 210-417-1
    • MFCD00005784
    • NSC 41046
    • NSC-41046
    • 2748L341KY
    • AI3-51102
    • 64036-43-7
    • DTXSID70274236
    • 2-Methyl mercaptobenzothiazole
    • USAF EK-4008
    • Benzothiazole, mercapto-2-methyl-
    • Benzothiazole, (methylthio)-
    • UNII-2748L341KY
    • 2-MeSBTH
    • 2-methylthio-benzothiazole
    • Epitope ID:138945
    • 2-methylmercaptobenzthiazole
    • 2-(Methylthio)benzothiozole
    • Benzothiazole, 2(methylthio)
    • 2-methylsulfanyl-benzothiazole
    • 31621-01-9
    • MLS000541593
    • 2(Methylmercapto)benzothiazole
    • SCHEMBL316415
    • IFLab1_004499
    • CHEMBL1303065
    • DTXCID6020355
    • DTXSID30274237
    • NSC5352
    • HMS2267P24
    • 2-(Methylthio)benzothiazole, 97%
    • NSC41046
    • 2-Mercaptobenzothiazole Methyl Ether
    • AKOS002235202
    • CS-W023165
    • MS-1432
    • IDI1_010254
    • NCGC00246570-01
    • 2-(Methylsulfanyl)-1,3-benzothiazole #
    • AC-19507
    • SMR000112274
    • SY037966
    • DB-028160
    • M0439
    • NS00007832
    • EN300-111974
    • W11130
    • Q15999703
    • 2-Methylmercaptobenzothiazole;Benzothiazole, 2-(methylthio)-;2-(Methylsulfanyl)-1,3-benzothiazole;
    • 210-417-1

  • Applications

    2-(Methylthio)benzothiazole (CAS 615-22-5) is primarily used as a synthetic building block in organic chemistry, serving as an intermediate for the preparation of dye and pigment precursors, pharmaceutical and agrochemical intermediates, and other specialty chemicals; it may also be used in fragrance chemistry as an odor-active component or fixative; in polymer and plastics applications it can function as a starting material or functional partner for functionalized heterocycles and crosslinked systems; it is often evaluated for coatings and inks as a chemical intermediate enabling synthesis or performance enhancement. Applications are typically pursued under relevant regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 152.96
    methanol 114.55
    isopropanol 141.25
    water 0.38
    ethyl acetate 427.68
    n-propanol 151.66
    acetone 856.57
    n-butanol 161.28
    acetonitrile 219.81
    DMF 1605.39
    toluene 379.44
    isobutanol 134.77
    1,4-dioxane 594.26
    methyl acetate 508.19
    THF 941.76
    2-butanone 647.57
    n-pentanol 159.79
    sec-butanol 168.33
    n-hexane 45.59
    ethylene glycol 50.04
    NMP 928.73
    cyclohexane 85.32
    DMSO 897.03
    n-butyl acetate 462.97
    n-octanol 221.2
    chloroform 882.06
    n-propyl acetate 387.97
    acetic acid 164.54
    dichloromethane 1029.02
    cyclohexanone 862.7
    propylene glycol 66.68
    isopropyl acetate 264.39
    DMAc 1020.32
    2-ethoxyethanol 270.48
    isopentanol 144.83
    n-heptane 75.96
    ethyl formate 372.38
    1,2-dichloroethane 675.17
    n-hexanol 207.06
    2-methoxyethanol 331.51
    isobutyl acetate 262.81
    tetrachloromethane 167.89
    n-pentyl acetate 360.27
    transcutol 588.56
    n-heptanol 167.84
    ethylbenzene 254.99
    MIBK 295.33
    2-propoxyethanol 316.21
    tert-butanol 163.56
    MTBE 243.14
    2-butoxyethanol 256.93
    propionic acid 183.94
    o-xylene 250.65
    formic acid 32.69
    diethyl ether 275.63
    m-xylene 265.28
    p-xylene 332.18
    chlorobenzene 454.66
    dimethyl carbonate 325.33
    n-octane 57.96
    formamide 112.04
    cyclopentanone 1079.85
    2-pentanone 513.02
    anisole 449.88
    cyclopentyl methyl ether 411.48
    gamma-butyrolactone 895.7
    1-methoxy-2-propanol 284.44
    pyridine 707.79
    3-pentanone 473.73
    furfural 819.81
    n-dodecane 56.81
    diethylene glycol 204.03
    diisopropyl ether 109.87
    tert-amyl alcohol 188.17
    acetylacetone 632.63
    n-hexadecane 63.85
    acetophenone 484.75
    methyl propionate 448.01
    isopentyl acetate 359.4
    trichloroethylene 1168.77
    n-nonanol 196.78
    cyclohexanol 200.25
    benzyl alcohol 308.77
    2-ethylhexanol 189.06
    isooctanol 148.58
    dipropyl ether 269.55
    1,2-dichlorobenzene 429.59
    ethyl lactate 177.3
    propylene carbonate 537.4
    n-methylformamide 405.05
    2-pentanol 135.17
    n-pentane 47.13
    1-propoxy-2-propanol 275.3
    1-methoxy-2-propyl acetate 361.15
    2-(2-methoxypropoxy) propanol 274.63
    mesitylene 173.07
    ε-caprolactone 587.0
    p-cymene 189.85
    epichlorohydrin 854.87
    1,1,1-trichloroethane 506.38
    2-aminoethanol 80.15
    morpholine-4-carbaldehyde 837.46
    sulfolane 1015.59
    2,2,4-trimethylpentane 29.59
    2-methyltetrahydrofuran 545.21
    n-hexyl acetate 433.44
    isooctane 24.76
    2-(2-butoxyethoxy)ethanol 346.45
    sec-butyl acetate 247.84
    tert-butyl acetate 259.09
    decalin 62.0
    glycerin 89.33
    diglyme 687.1
    acrylic acid 180.61
    isopropyl myristate 209.21
    n-butyric acid 237.66
    acetyl acetate 278.61
    di(2-ethylhexyl) phthalate 185.1
    ethyl propionate 337.77
    nitromethane 496.26
    1,2-diethoxyethane 455.57
    benzonitrile 452.65
    trioctyl phosphate 146.75
    1-bromopropane 368.62
    gamma-valerolactone 958.07
    n-decanol 164.71
    triethyl phosphate 157.83
    4-methyl-2-pentanol 88.19
    propionitrile 241.48
    vinylene carbonate 569.9
    1,1,2-trichlorotrifluoroethane 383.75
    DMS 397.39
    cumene 170.68
    2-octanol 170.89
    2-hexanone 434.59
    octyl acetate 260.73
    limonene 226.89
    1,2-dimethoxyethane 708.39
    ethyl orthosilicate 148.96
    tributyl phosphate 174.47
    diacetone alcohol 268.35
    N,N-dimethylaniline 325.75
    acrylonitrile 342.53
    aniline 286.49
    1,3-propanediol 119.3
    bromobenzene 550.18
    dibromomethane 650.5
    1,1,2,2-tetrachloroethane 774.03
    2-methyl-cyclohexyl acetate 280.01
    tetrabutyl urea 278.88
    diisobutyl methanol 125.06
    2-phenylethanol 301.68
    styrene 329.65
    dioctyl adipate 284.47
    dimethyl sulfate 436.42
    ethyl butyrate 353.56
    methyl lactate 204.43
    butyl lactate 237.77
    diethyl carbonate 238.67
    propanediol butyl ether 226.38
    triethyl orthoformate 219.28
    p-tert-butyltoluene 168.13
    methyl 4-tert-butylbenzoate 308.18
    morpholine 503.27
    tert-butylamine 111.29
    n-dodecanol 142.04
    dimethoxymethane 686.94
    ethylene carbonate 433.29
    cyrene 311.85
    2-ethoxyethyl acetate 441.31
    2-ethylhexyl acetate 319.59
    1,2,4-trichlorobenzene 452.53
    4-methylpyridine 705.83
    dibutyl ether 318.66
    2,6-dimethyl-4-heptanol 125.06
    DEF 611.15
    dimethyl isosorbide 509.73
    tetrachloroethylene 535.64
    eugenol 354.57
    triacetin 378.28
    span 80 250.75
    1,4-butanediol 91.8
    1,1-dichloroethane 508.38
    2-methyl-1-pentanol 158.64
    methyl formate 434.81
    2-methyl-1-butanol 149.84
    n-decane 78.6
    butyronitrile 282.99
    3,7-dimethyl-1-octanol 186.66
    1-chlorooctane 216.32
    1-chlorotetradecane 112.19
    n-nonane 77.83
    undecane 65.61
    tert-butylcyclohexane 53.81
    cyclooctane 46.39
    cyclopentanol 249.12
    tetrahydropyran 485.29
    tert-amyl methyl ether 221.33
    2,5,8-trioxanonane 455.02
    1-hexene 144.25
    2-isopropoxyethanol 221.7
    2,2,2-trifluoroethanol 86.96
    methyl butyrate 498.65

    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