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    CAS 13616-82-5

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 2,4-dimethylthiophenol, 13616-82-5, 2,4-dimethyl thiophenol, Benzenethiol, 2,4-dimethyl-, 2,4-xylenethiol, 2,4-thioxylenol
    Molecular Formula
    C8H10S
    Molecular Weight
    138.23  g/mol
    InChI Key
    AMNLXDDJGGTIPL-UHFFFAOYSA-N
    FDA UNII
    WUI5ZA7FV3
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2,4-dimethylbenzenethiol
    2.1.2 InChI
    InChI=1S/C8H10S/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3
    2.1.3 InChI Key
    AMNLXDDJGGTIPL-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC(=C(C=C1)S)C
    2.2 Other Identifiers
    2.2.1 UNII
    WUI5ZA7FV3
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 2,4-dimethylthiophenol

    2. 13616-82-5

    3. 2,4-dimethyl Thiophenol

    4. Benzenethiol, 2,4-dimethyl-

    5. 2,4-xylenethiol

    6. 2,4-thioxylenol

    7. Wui5za7fv3

    8. Mfcd00010019

    9. Nsc-202925

    10. 4-mercapto-m-xylene

    11. 2,4-dimethylbenzene-1-thiol

    12. 4-methylthiocresol

    13. M-xylene-4-thiol

    14. Einecs 237-100-0

    15. Nsc202925

    16. Nsc 202925

    17. Benzenethiol,dimethyl-

    18. 2.4-dimethyl-thiophenol

    19. Benzenethiol,4-dimethyl-

    20. Unii-wui5za7fv3

    21. 2,4-dimethyl-benzenethiol

    22. Thioxylenol (mixed Isomers)

    23. Schembl234687

    24. Dtxsid5065560

    25. 2,4-dimethylbenzenethiol, 95%

    26. Bcp08967

    27. Zinc19230165

    28. Akos000120705

    29. Ps-6000

    30. Ac-29254

    31. Bp-10122

    32. Db-042334

    33. Cs-0010544

    34. D2648

    35. Ft-0610149

    36. D81744

    37. J-507244

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 138.23 g/mol
    Molecular Formula C8H10S
    XLogP32.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count0
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area1
    Heavy Atom Count9
    Formal Charge0
    Complexity90.6
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1