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    CAS 72679-02-8

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 72679-02-8, (s)-(-)-3-benzoylthio-2-methylpropanoic acid, (s)-3-(benzoylthio)-2-methylpropanoic acid, (2s)-3-benzoylsulfanyl-2-methylpropanoic acid, Propanoic acid, 3-(benzoylthio)-2-methyl-, (2s)-, (2s)-3-(benzoylthio)-2-methylpropionic acid
    Molecular Formula
    C11H12O3S
    Molecular Weight
    224.28  g/mol
    InChI Key
    BCAYPPFBOJCRPN-MRVPVSSYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-3-benzoylsulfanyl-2-methylpropanoic acid
    2.1.2 InChI
    InChI=1S/C11H12O3S/c1-8(10(12)13)7-15-11(14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)/t8-/m1/s1
    2.1.3 InChI Key
    BCAYPPFBOJCRPN-MRVPVSSYSA-N
    2.1.4 Canonical SMILES
    CC(CSC(=O)C1=CC=CC=C1)C(=O)O
    2.1.5 Isomeric SMILES
    C[C@H](CSC(=O)C1=CC=CC=C1)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 72679-02-8

    2. (s)-(-)-3-benzoylthio-2-methylpropanoic Acid

    3. (s)-3-(benzoylthio)-2-methylpropanoic Acid

    4. (2s)-3-benzoylsulfanyl-2-methylpropanoic Acid

    5. Propanoic Acid, 3-(benzoylthio)-2-methyl-, (2s)-

    6. (2s)-3-(benzoylthio)-2-methylpropionic Acid

    7. (s)-3-(benzoylthio)-2-methylpropionic Acid

    8. Einecs 276-764-6

    9. S-(-)-3-benzoylthio-2-methylpropionic Acid

    10. (s)-(-)-3-(benzoylthio)-2-methylpropionic Acid

    11. Schembl5695631

    12. Dtxsid00993509

    13. Amy40471

    14. Bcp27983

    15. Mfcd00038376

    16. Zinc12336860

    17. Akos015919709

    18. Ac-2143

    19. As-18527

    20. (s)-3-benzoylthio-2-methylpropanoic Acid

    21. (2s)-3-benzoylthio-2-methylpropionic Acid

    22. B5315

    23. Cs-0146386

    24. S-(-)-3-benzoylthio-2-methylpropanoic Acid

    25. Sb(-)-3-benzoylthio-2-methylpropionic Acid

    26. (s)-(-)-3-benzoylthio-2-methylpropanoicacid

    27. F11542

    28. (2s)-s-benzoyl-3-mercapto-2-methylpropanoic Acid

    29. 431s508

    30. A866223

    31. Q-101027

    2.3 Create Date
    2007-02-08
    3 Chemical and Physical Properties
    Molecular Weight 224.28 g/mol
    Molecular Formula C11H12O3S
    XLogP32.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count5
    Exact Mass224.05071541 g/mol
    Monoisotopic Mass224.05071541 g/mol
    Topological Polar Surface Area79.7 Ų
    Heavy Atom Count15
    Formal Charge0
    Complexity234
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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