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  • NSC5996,NCIStruc1_000201,NCIStruc2_000051,3-(benzylthio)propanoic acid
  • 发布时间：2004-10-25 来源：本站整理
  • [Synonyms]
    NSC5996
    NCIStruc1_000201
    NCIStruc2_000051
    3-(benzylthio)propanoic acid
    3-(Benzylthio)propionic acid
    NCI5996
    NSC8528
    Propionic acid, 3-(benzylthio)-
    .beta.-(Benzylthio)propionic acid
    NSC-5996

    [Structure]

    [ Properties Computed from Structure]
    Molecular Weight196.26608 [g/mol]
    Molecular FormulaC10H12O2S
    XLogP2.2
    H-Bond Donor1
    H-Bond Acceptor2
    Rotatable Bond Count5
    Exact Mass196.0558
    MonoIsotopic Mass196.0558
    Topological Polar Surface Area37.3
    Heavy Atom Count13
    Formal Charge0
    Complexity153
    Isotope Atom Count0
    Defined Atom StereoCenter Count0
    Undefined Atom StereoCenter Count0
    Defined Bond StereoCenter Count0
    Undefined Bond StereoCenter Count0
    Covalently-Bonded Unit Count1

    [ Descriptors Computed from Structure]
    IUPAC Name: 3-(phenylmethylsulfanyl)propanoic acid
    Canonical SMILES: C1=CC=C(C=C1)CSCCC(=O)O
    InChI: InChI=1/C10H12O2S/c11-10(12)6-7-13-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,
    12)/f/h11H

    ChemDrug版权识别码:527123285601620674361
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