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    Chemistry

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    Also known as: 1610527-49-5, 2,4-dimethyl-1-[(2-nitrophenyl)thio]benzene, 2,4-dimethyl-1-(2-nitrophenyl)sulfanylbenzene, 2,4-dimethyl-1-[(2-nitrophenyl)sulfanyl]benzene, (2,4-dimethylphenyl)(2-nitrophenyl)sulfane; 2,4-dimethyl-1-[(2-nitrophenyl)sulfanyl]benzene, Schembl16157184
    Molecular Formula
    C14H13NO2S
    Molecular Weight
    259.33  g/mol
    InChI Key
    SHBWPKLGXVSPIP-UHFFFAOYSA-N
    CAS 1610527-49-5
    1 2D Structure

    CAS 1610527-49-5

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2,4-dimethyl-1-(2-nitrophenyl)sulfanylbenzene
    2.1.2 InChI
    InChI=1S/C14H13NO2S/c1-10-7-8-13(11(2)9-10)18-14-6-4-3-5-12(14)15(16)17/h3-9H,1-2H3
    2.1.3 InChI Key
    SHBWPKLGXVSPIP-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC(=C(C=C1)SC2=CC=CC=C2[N+](=O)[O-])C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1610527-49-5

    2. 2,4-dimethyl-1-[(2-nitrophenyl)thio]benzene

    3. 2,4-dimethyl-1-(2-nitrophenyl)sulfanylbenzene

    4. 2,4-dimethyl-1-[(2-nitrophenyl)sulfanyl]benzene

    5. (2,4-dimethylphenyl)(2-nitrophenyl)sulfane; 2,4-dimethyl-1-[(2-nitrophenyl)sulfanyl]benzene

    6. Schembl16157184

    7. Bcp19995

    8. Mfcd27918698

    9. Ds-19502

    10. 1-(2,4-dimethylphenylthio)-2-nitrobenzene

    11. Cs-0020655

    12. Ft-0700814

    13. J3.556.217f

    14. D83699

    15. A906479

    2.3 Create Date
    2014-11-10
    3 Chemical and Physical Properties
    Molecular Weight 259.33 g/mol
    Molecular Formula C14H13NO2S
    XLogP34.5
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count2
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area71.1
    Heavy Atom Count18
    Formal Charge0
    Complexity292
    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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