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    Chemistry

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    Also known as: 878671-95-5, Naphthalene, 1-cyclopropyl-4-isothiocyanato-, Lesinurad impurity 17, 1-cyclopropyl-4-isothiocyanato naphthalene, 1-cyclopropyl-4-isothiocyanato-naphthalene, Naphthalene,1-cyclopropyl-4-isothiocyanato-
    Molecular Formula
    C14H11NS
    Molecular Weight
    225.31  g/mol
    InChI Key
    CCPTWMNSFHCZPB-UHFFFAOYSA-N
    CAS 878671-95-5
    1 2D Structure

    CAS 878671-95-5

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-cyclopropyl-4-isothiocyanatonaphthalene
    2.1.2 InChI
    InChI=1S/C14H11NS/c16-9-15-14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6H2
    2.1.3 InChI Key
    CCPTWMNSFHCZPB-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CC1C2=CC=C(C3=CC=CC=C23)N=C=S
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 878671-95-5

    2. Naphthalene, 1-cyclopropyl-4-isothiocyanato-

    3. Lesinurad Impurity 17

    4. 1-cyclopropyl-4-isothiocyanato Naphthalene

    5. 1-cyclopropyl-4-isothiocyanato-naphthalene

    6. Naphthalene,1-cyclopropyl-4-isothiocyanato-

    7. Schembl248662

    8. Bcp11539

    9. Cs-d0226

    10. Mfcd11113208

    11. Zinc40435313

    12. Akos028108229

    13. Ac-29321

    14. As-39931

    15. Db-077122

    16. Ft-0733209

    17. A905321

    2.3 Create Date
    2012-02-06
    3 Chemical and Physical Properties
    Molecular Weight 225.31 g/mol
    Molecular Formula C14H11NS
    XLogP35.5
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count2
    Exact Mass225.06122053 g/mol
    Monoisotopic Mass225.06122053 g/mol
    Topological Polar Surface Area44.4 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity304
    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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