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    91702-98-6

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 91702-98-6, 80969-99-9, 3-acetylthio-2-benzylpropanic acid, 3-(acetylthio)-2-benzylpropanoic acid, (rs)-2-acetylsulfanylmethyl-3-phenyl-propionic acid, 3-(acetylsulfanyl)-2-benzylpropanoic acid
    Molecular Formula
    C12H14O3S
    Molecular Weight
    238.30  g/mol
    InChI Key
    BCAAXVOKLXDSPD-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(acetylsulfanylmethyl)-3-phenylpropanoic acid
    2.1.2 InChI
    InChI=1S/C12H14O3S/c1-9(13)16-8-11(12(14)15)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,15)
    2.1.3 InChI Key
    BCAAXVOKLXDSPD-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(=O)SCC(CC1=CC=CC=C1)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 91702-98-6

    2. 80969-99-9

    3. 3-acetylthio-2-benzylpropanic Acid

    4. 3-(acetylthio)-2-benzylpropanoic Acid

    5. (rs)-2-acetylsulfanylmethyl-3-phenyl-propionic Acid

    6. 3-(acetylsulfanyl)-2-benzylpropanoic Acid

    7. 2-[(acetylthio)methyl]-3-phenylpropanoic Acid

    8. 2-(acetylsulfanylmethyl)-3-phenylpropanoic Acid

    9. 3-acetylthio-2-benzylpropanoic Acid

    10. 3-(acetylthio)-2-benzylpropionic Acid

    11. (r)-alpha-[(acetylthio)methyl]benzenepropanoicacid

    12. 2-((acetylthio)methyl)-3-phenylpropionic Acid

    13. 2-[(acetylthio)methyl]-phenylpropionicacid

    14. Schembl838962

    15. Bcaaxvoklxdspd-uhfffaoysa-n

    16. 3-acetylthio2-benzylpropionic Acid

    17. 3-acetylthio-2-benzylpropionic Acid

    18. Str09833

    19. Mfcd00236751

    20. Akos025402022

    21. Ac-3067

    22. Bcp9000082

    23. Ps-3964

    24. 3-acetylmercapto-2-benzylpropanoic Acid

    25. 2-acetylthiomethyl-3-phenylpropanoic Acid

    26. 2-acetylthiomethyl-3-phenylpropionic Acid

    27. 2-acetylthiomethyl-3-phenyl Propionic Acid

    28. 2-acetylthiomethyl-3-phenyl-propionic Acid

    29. 2-(acetylthiomethyl)-3-phenylpropionic Acid

    30. S-acetyl-2-benzyl-3-mercaptopropionic Acid

    31. 2-(acetylthio)methyl-3-phenylpropanoic Acide

    32. 2-acetylsulfanylmethyl-3-phenylpropionic Acid

    33. Cs-0154990

    34. Ft-0641791

    35. Ft-0653795

    36. 2-[(acetylthio) Methyl] Phenylpropionic Acid

    37. 2-[(acetylthio)methyl]-3-phenylpropionicacid

    38. 3-(2-(acetylthiomethyl)phenyl)propanoic Acid

    39. 2(r,s)-acetylthiomethyl-3-phenylpropionic Acid

    40. D82443

    41. Dl-s-acetyl-2-benzyl-3-mercaptopropionic Acid

    42. A840012

    43. (+/-)-2-[(acetylthio)methyl]-3-phenylpropanoic Acid

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 238.30 g/mol
    Molecular Formula C12H14O3S
    XLogP32.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count6
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area79.7
    Heavy Atom Count16
    Formal Charge0
    Complexity247
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1