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    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
    CAS 72679-02-8
    1 2D Structure

    CAS 72679-02-8

    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

    BUILDING BLOCK

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