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    CAS 4892-02-8

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Methyl 2-mercaptobenzoate, 4892-02-8, Methyl 2-sulfanylbenzoate, Methyl o-mercaptobenzoate, Methyl-2-mercaptobenzoate, Usaf ma-15
    Molecular Formula
    C8H8O2S
    Molecular Weight
    168.21  g/mol
    InChI Key
    BAQGCWNPCFABAY-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 2-sulfanylbenzoate
    2.1.2 InChI
    InChI=1S/C8H8O2S/c1-10-8(9)6-4-2-3-5-7(6)11/h2-5,11H,1H3
    2.1.3 InChI Key
    BAQGCWNPCFABAY-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC(=O)C1=CC=CC=C1S
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Methyl 2-mercaptobenzoate

    2. 4892-02-8

    3. Methyl 2-sulfanylbenzoate

    4. Methyl O-mercaptobenzoate

    5. Methyl-2-mercaptobenzoate

    6. Usaf Ma-15

    7. Benzoic Acid, 2-mercapto-, Methyl Ester

    8. Mfcd00060678

    9. Benzoic Acid, O-mercapto-, Methyl Ester

    10. 2-mercaptobenzoic Acid Methyl Ester

    11. Methyl-o-mercaptobenzoate

    12. 2-(methoxycarbonyl)thiophenol

    13. Nsc 30156

    14. Brn 0956859

    15. 2-carbomethoxythiophenol

    16. Methyl Ar-thiosalicylate

    17. 2-carbmethoxy Thiophenol

    18. Ai3-26181

    19. Methyl 2-mercapto-benzoate

    20. Wln: 1svr

    21. Methyl 2-sulfanylbenzoate #

    22. Methyl Thiosalicylate, 97%

    23. 2-mercaptobenzoic Acid Methyl

    24. Schembl212175

    25. Thiosalicylic Acid Methyl Ester

    26. Dtxsid30863468

    27. Zinc389704

    28. 2-mercapto- Benzoicacid-methylester

    29. Nsc30156

    30. 2-mercapto-benzoic Acid Methyl Ester

    31. Nsc-30156

    32. Akos009166691

    33. Cs-w017801

    34. Ds-3262

    35. Sy025573

    36. Ft-0671950

    37. M1881

    38. En300-29831

    39. 4-10-00-00280 (beilstein Handbook Reference)

    40. A918287

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 168.21 g/mol
    Molecular Formula C8H8O2S
    XLogP31.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count2
    Exact Mass168.02450067 g/mol
    Monoisotopic Mass168.02450067 g/mol
    Topological Polar Surface Area27.3 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity147
    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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