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    P-Methiobenzoic Acid

    PharmaCompass
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    2D Structure
    Also known as: 13205-48-6, 4-methylsulfanylbenzoic acid, Benzoic acid, 4-(methylthio)-, 4-(methylsulfanyl)benzoic acid, P-(methylthio)benzoic acid, Benzoic acid, p-(methylthio)-
    Molecular Formula
    C8H8O2S
    Molecular Weight
    168.21  g/mol
    InChI Key
    KWHCPERWLHBLOT-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-methylsulfanylbenzoic acid
    2.1.2 InChI
    InChI=1S/C8H8O2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
    2.1.3 InChI Key
    KWHCPERWLHBLOT-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CSC1=CC=C(C=C1)C(=O)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. 4-mtb

    2.2.2 Depositor-Supplied Synonyms

    1. 13205-48-6

    2. 4-methylsulfanylbenzoic Acid

    3. Benzoic Acid, 4-(methylthio)-

    4. 4-(methylsulfanyl)benzoic Acid

    5. P-(methylthio)benzoic Acid

    6. Benzoic Acid, P-(methylthio)-

    7. 562836-64-0

    8. 4-(methylthio) Benzoic Acid

    9. Einecs 236-171-5

    10. Nsc400301

    11. 4-(methylthio)-benzoic Acid

    12. Schembl27422

    13. 4-methylsulfanyl-benzoic Acid

    14. Chembl99816

    15. Para-(methylthio)-benzoic Acid

    16. Dtxsid80157324

    17. 4-(methylsulfanyl)benzoic Acid #

    18. Hms1730c04

    19. Zinc388275

    20. 4-(methylthio)benzoic Acid, 97%

    21. Amy15204

    22. Fd7312

    23. Mfcd00002555

    24. Akos000264501

    25. Nsc 400301

    26. Nsc-400301

    27. Ac-16437

    28. As-49312

    29. Db-072129

    30. Cs-0063816

    31. Ft-0616817

    32. Ft-0731960

    33. M1675

    34. J-513776

    35. J-620019

    36. Z57989066

    37. F2145-0977

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 168.21 g/mol
    Molecular Formula C8H8O2S
    XLogP32.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count2
    Exact Mass168.02450067 g/mol
    Monoisotopic Mass168.02450067 g/mol
    Topological Polar Surface Area62.6 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity139
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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