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    CAS 71675-86-0

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    CAS 71675-86-0
    Also known as: 71675-86-0, 2-methoxy-4-amino-5-ethylthiobenzoic acid, 4-amino-5-ethylsulfanyl-2-methoxybenzoic acid, 4-amino-5-(ethylthio)-2-methoxybenzoicacid, 4-amino-5-(ethylthio)-o-anisic acid, 4-amino-5-(ethylsulfanyl)-2-methoxybenzoic acid
    Molecular Formula
    C10H13NO3S
    Molecular Weight
    227.28  g/mol
    InChI Key
    BVCKAIGDWABZIE-UHFFFAOYSA-N
    1 2D Structure

    CAS 71675-86-0

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-amino-5-ethylsulfanyl-2-methoxybenzoic acid
    2.1.2 InChI
    InChI=1S/C10H13NO3S/c1-3-15-9-4-6(10(12)13)8(14-2)5-7(9)11/h4-5H,3,11H2,1-2H3,(H,12,13)
    2.1.3 InChI Key
    BVCKAIGDWABZIE-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCSC1=C(C=C(C(=C1)C(=O)O)OC)N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 71675-86-0

    2. 2-methoxy-4-amino-5-ethylthiobenzoic Acid

    3. 4-amino-5-ethylsulfanyl-2-methoxybenzoic Acid

    4. 4-amino-5-(ethylthio)-2-methoxybenzoicacid

    5. 4-amino-5-(ethylthio)-o-anisic Acid

    6. 4-amino-5-(ethylsulfanyl)-2-methoxybenzoic Acid

    7. 4-amino-5-ethylthio-2-methoxybenzoic Acid Methyl Ester

    8. Einecs 275-832-2

    9. Schembl7373404

    10. Dtxsid20992276

    11. Bcp18957

    12. Zinc2540787

    13. Mfcd04973620

    14. Akos015890898

    15. Sb79862

    16. Ds-13167

    17. Db-074458

    18. Cs-0151408

    19. Ft-0671149

    20. E77212

    21. Benzoic Acid, 4-amino-5-(ethylthio)-2-methoxy

    22. 675m860

    2.3 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 227.28 g/mol
    Molecular Formula C10H13NO3S
    XLogP31.6
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count4
    Exact Mass227.06161445 g/mol
    Monoisotopic Mass227.06161445 g/mol
    Topological Polar Surface Area97.8 Ų
    Heavy Atom Count15
    Formal Charge0
    Complexity225
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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