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    CAS 63547-22-8

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 63547-22-8, 2-[(diphenylmethyl)thio]acetic acid, Benzhydrylsulfanyl acetic acid, (benzhydrylthio)acetic acid, 2-benzhydrylsulfanylacetic acid, Acetic acid, [(diphenylmethyl)thio]-
    Molecular Formula
    C15H14O2S
    Molecular Weight
    258.3  g/mol
    InChI Key
    HTHFEDOFDBZPRX-UHFFFAOYSA-N
    FDA UNII
    EGH8L3D5QF
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-benzhydrylsulfanylacetic acid
    2.1.2 InChI
    InChI=1S/C15H14O2S/c16-14(17)11-18-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)
    2.1.3 InChI Key
    HTHFEDOFDBZPRX-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)C(C2=CC=CC=C2)SCC(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    EGH8L3D5QF
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 63547-22-8

    2. 2-[(diphenylmethyl)thio]acetic Acid

    3. Benzhydrylsulfanyl Acetic Acid

    4. (benzhydrylthio)acetic Acid

    5. 2-benzhydrylsulfanylacetic Acid

    6. Acetic Acid, [(diphenylmethyl)thio]-

    7. (benzhydrylsulfanyl)acetic Acid

    8. Benzhydryl Thioacetic Acid

    9. 2-((diphenylmethyl)thio)acetic Acid

    10. Egh8l3d5qf

    11. 2-[(diphenylmethyl)sulfanyl]acetic Acid

    12. Mfcd05262040

    13. Acetic Acid, ((diphenylmethyl)thio)-

    14. 2-((diphenylmethyl)sulfanyl)acetic Acid

    15. 2-[(diphenylmethyl)thio]aceticacid-d10

    16. Acetic Acid, 2-((diphenylmethyl)thio)-

    17. 2-(benzhydrylthio)aceticacid

    18. Unii-egh8l3d5qf

    19. (diphenylmethylthio)acetic Acid

    20. Schembl2577670

    21. Dtxsid30366464

    22. Hthfedofdbzprx-uhfffaoysa-n

    23. Hms1766c11

    24. Amy15077

    25. Akos000116816

    26. 2-[(diphenylmethyl) Thio] Acetic Acid

    27. Ac-8094

    28. Af-0005

    29. 2-[(diphenylmethyl)sulfenyl]acetic Acid

    30. Sy018115

    31. B4175

    32. Cs-0008363

    33. Ft-0640895

    34. En300-08898

    35. A834410

    36. Sr-01000050233

    37. Sr-01000050233-1

    38. Z19691345

    2.4 Create Date
    2005-07-14
    3 Chemical and Physical Properties
    Molecular Weight 258.3 g/mol
    Molecular Formula C15H14O2S
    XLogP33.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count5
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area62.6
    Heavy Atom Count18
    Formal Charge0
    Complexity237
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1