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  • methyl 3-[3-(2-sulfanylethyl)phenyl]benzoate,Canonical SMILES: COC(=O
  • 发布时间：2004-10-25 来源：本站整理
  • [Synonyms]

    [Structure]

    [ Properties Computed from Structure]
    Molecular Weight272.36204 [g/mol]
    Molecular FormulaC16H16O2S
    XLogP4.6
    H-Bond Donor0
    H-Bond Acceptor2
    Rotatable Bond Count5
    Exact Mass272.0871
    MonoIsotopic Mass272.0871
    Topological Polar Surface Area26.3
    Heavy Atom Count19
    Formal Charge0
    Complexity293
    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: methyl 3-[3-(2-sulfanylethyl)phenyl]benzoate
    Canonical SMILES: COC(=O)C1=CC=CC(=C1)C2=CC(=CC=C2)CCS
    InChI: InChI=1/C16H16O2S/c1-18-16(17)15-7-3-6-14(11-15)13-5-2-4-12(10-13)8-9-
    19/h2-7,10-11,19H,8-9H2,1H3

    ChemDrug版权识别码:818764264144251336
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