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    CAS 1693-28-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1693-28-3, 2-trifluoromethyl thioxanthone, 2-(trifluoromethyl)-9h-thioxanthen-9-one, 2-trifluoromethylthioxanthone, 9h-thioxanthen-9-one, 2-(trifluoromethyl)-, Mfcd00079785
    Molecular Formula
    C14H7F3OS
    Molecular Weight
    280.27  g/mol
    InChI Key
    NEWRXGDGZGIHIS-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(trifluoromethyl)thioxanthen-9-one
    2.1.2 InChI
    InChI=1S/C14H7F3OS/c15-14(16,17)8-5-6-12-10(7-8)13(18)9-3-1-2-4-11(9)19-12/h1-7H
    2.1.3 InChI Key
    NEWRXGDGZGIHIS-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C2C(=C1)C(=O)C3=C(S2)C=CC(=C3)C(F)(F)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1693-28-3

    2. 2-trifluoromethyl Thioxanthone

    3. 2-(trifluoromethyl)-9h-thioxanthen-9-one

    4. 2-trifluoromethylthioxanthone

    5. 9h-thioxanthen-9-one, 2-(trifluoromethyl)-

    6. Mfcd00079785

    7. 2-trifludromethylthioxanthone

    8. Einecs 216-893-7

    9. 2-trifluormethyl-thioxanthon

    10. Schembl2810528

    11. Dtxsid50168689

    12. Amy32511

    13. Zinc4128404

    14. Ccg-51589

    15. Akos015852798

    16. Ac-2140

    17. 112gi002

    18. As-12391

    19. Sy032577

    20. Db-014175

    21. Ft-0608950

    22. 2-(trifluoromethyl)-9h-thioxanthen-9-one #

    23. F13485

    24. 693t283

    25. Sr-01000640881-1

    26. W-107892

    2.3 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 280.27 g/mol
    Molecular Formula C14H7F3OS
    XLogP34.9
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count0
    Exact Mass280.01697050 g/mol
    Monoisotopic Mass280.01697050 g/mol
    Topological Polar Surface Area42.4 Ų
    Heavy Atom Count19
    Formal Charge0
    Complexity368
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1