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    CAS 43156-47-4

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 43156-47-4, Benzenamine, 2-nitro-5-(phenylthio)-, 2-nitro-5-phenylsulfanylaniline, 5-phenylthio-2-nitroaniline, 2-nitro-5-(phenylsulfanyl)aniline, 2-nitro-5-phenylthioaniline
    Molecular Formula
    C12H10N2O2S
    Molecular Weight
    246.29  g/mol
    InChI Key
    AJGJUXSVUPXOHL-UHFFFAOYSA-N
    FDA UNII
    SE56M5KS9T
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-nitro-5-phenylsulfanylaniline
    2.1.2 InChI
    InChI=1S/C12H10N2O2S/c13-11-8-10(6-7-12(11)14(15)16)17-9-4-2-1-3-5-9/h1-8H,13H2
    2.1.3 InChI Key
    AJGJUXSVUPXOHL-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)SC2=CC(=C(C=C2)[N+](=O)[O-])N
    2.2 Other Identifiers
    2.2.1 UNII
    SE56M5KS9T
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 43156-47-4

    2. Benzenamine, 2-nitro-5-(phenylthio)-

    3. 2-nitro-5-phenylsulfanylaniline

    4. 5-phenylthio-2-nitroaniline

    5. 2-nitro-5-(phenylsulfanyl)aniline

    6. 2-nitro-5-phenylthioaniline

    7. 4-phenylthio-2-aminonitrobenzene

    8. 2-nitro-5-(phenylthio)benzenamine

    9. Se56m5ks9t

    10. 5-phenylthio-2-nitro Aniline

    11. Einecs 256-121-6

    12. Unii-se56m5ks9t

    13. 5-(phenylthio)-2-nitroaniline

    14. Schembl2419394

    15. Dtxsid4068458

    16. 2-nitro-5-phenylsulfanyl-aniline

    17. Zinc5162526

    18. 1-amino-2-nitro-5-phenylthiobenzene

    19. 1-amino-5-phenylthio-2-nitrobenzene

    20. 2-amino-4-phenylthio-1-nitrobenzene

    21. Mfcd00129835

    22. 1-amino- 2-nitro-5-phenylthiobenzene

    23. Akos015898620

    24. Sb66921

    25. As-12037

    26. Db-051044

    27. Cs-0156051

    28. Ft-0639835

    29. D71182

    30. 156p474

    31. A826185

    32. W-110986

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 246.29 g/mol
    Molecular Formula C12H10N2O2S
    XLogP33.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass246.04629874 g/mol
    Monoisotopic Mass246.04629874 g/mol
    Topological Polar Surface Area97.1 Ų
    Heavy Atom Count17
    Formal Charge0
    Complexity264
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1