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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: 18991-39-4, (4-methylphenyl)methyl thiocyanate, 1-methyl-4-(thiocyanatomethyl)benzene, 4-methyl thio benzyl cyanide, Thiocyanic acid, p-methylbenzyl ester, {[(4-methylphenyl)methyl]sulfanyl}carbonitrile
    Molecular Formula
    C9H9NS
    Molecular Weight
    163.24  g/mol
    InChI Key
    DFKZGPBKYUQGAY-UHFFFAOYSA-N
    CAS 18991-39-4
    1 2D Structure

    CAS 18991-39-4

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4-methylphenyl)methyl thiocyanate
    2.1.2 InChI
    InChI=1S/C9H9NS/c1-8-2-4-9(5-3-8)6-11-7-10/h2-5H,6H2,1H3
    2.1.3 InChI Key
    DFKZGPBKYUQGAY-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC=C(C=C1)CSC#N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 18991-39-4

    2. (4-methylphenyl)methyl Thiocyanate

    3. 1-methyl-4-(thiocyanatomethyl)benzene

    4. 4-methyl Thio Benzyl Cyanide

    5. Thiocyanic Acid, P-methylbenzyl Ester

    6. {[(4-methylphenyl)methyl]sulfanyl}carbonitrile

    7. P-methylbenzyl Thiocyanate

    8. P-xylylsulfocyanat

    9. Schembl7939411

    10. Dtxsid60172419

    11. Zinc6070877

    12. Methyl4,4-biphenyl-r-alanate

    13. Akos006291308

    14. Cs-0036549

    15. Ft-0682178

    16. Thiocyanic Acid (4-methylphenyl)methyl Ester

    17. A815625

    2.3 Create Date
    2005-08-09
    3 Chemical and Physical Properties
    Molecular Weight 163.24 g/mol
    Molecular Formula C9H9NS
    XLogP32.4
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count2
    Exact Mass163.04557046 g/mol
    Monoisotopic Mass163.04557046 g/mol
    Topological Polar Surface Area49.1 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity150
    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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