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    BUILDING BLOCK

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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

    BUILDING BLOCK

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