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    CAS 16188-55-9

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 16188-55-9, 4-methylthiophenylacetic acid, 2-(4-(methylthio)phenyl)acetic acid, 2-(4-methylsulfanylphenyl)acetic acid, Benzeneacetic acid, 4-(methylthio)-, (4-methylsulfanylphenyl)acetic acid
    Molecular Formula
    C9H10O2S
    Molecular Weight
    182.24  g/mol
    InChI Key
    AHMLFHMRRBJCRM-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(4-methylsulfanylphenyl)acetic acid
    2.1.2 InChI
    InChI=1S/C9H10O2S/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
    2.1.3 InChI Key
    AHMLFHMRRBJCRM-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CSC1=CC=C(C=C1)CC(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 16188-55-9

    2. 4-methylthiophenylacetic Acid

    3. 2-(4-(methylthio)phenyl)acetic Acid

    4. 2-(4-methylsulfanylphenyl)acetic Acid

    5. Benzeneacetic Acid, 4-(methylthio)-

    6. (4-methylsulfanylphenyl)acetic Acid

    7. (4-methylsulfanyl-phenyl)-acetic Acid

    8. 2-[4-(methylthio)phenyl]acetic Acid; 4-(methylthio)phenylacetic Acid; [p-(methylthio)phenyl]acetic Acid

    9. Schembl46640

    10. 4-(methylthio)benzeneacetic Acid

    11. 4-(methylthio) Phenylacetic Acid

    12. Amy2614

    13. Dtxsid20407239

    14. Zinc155934

    15. Cs-b0762

    16. 4-(methylmercapto)phenyl Acetic Acid

    17. Geo-01963

    18. Mfcd00192325

    19. 4-(methylthio)phenylaceticacid

    20. Akos000279298

    21. 4-(methylthio)phenylacetic Acid, 99%

    22. 2-[4-(methylsulfanyl)phenyl]acetic Acid

    23. As-11895

    24. Db-043503

    25. A3592

    26. Bb 0248983

    27. Ft-0637332

    28. M2874

    29. [4-(methylsulfanyl)phenyl]acetic Acid

    30. En300-79646

    31. F11769

    32. 188m559

    33. J-009871

    34. F2182-0137

    35. Z1270443866

    2.3 Create Date
    2005-09-17
    3 Chemical and Physical Properties
    Molecular Weight 182.24 g/mol
    Molecular Formula C9H10O2S
    XLogP32.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count3
    Exact Mass182.04015073 g/mol
    Monoisotopic Mass182.04015073 g/mol
    Topological Polar Surface Area62.6 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity151
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1