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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: Thiopalmitic acid, 7530-93-0, Tetradecylthio-acetic acid, Hexadecanethioic o-acid, Hexadecanethioic acid, Acetic acid,2-(tetradecylthio)-
    Molecular Formula
    C16H32OS
    Molecular Weight
    272.5  g/mol
    InChI Key
    KPUXJBYSYFEKKB-UHFFFAOYSA-N
    CAS 7530-93-0
    1 2D Structure

    CAS 7530-93-0

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    hexadecanethioic S-acid
    2.1.2 InChI
    InChI=1S/C16H32OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
    2.1.3 InChI Key
    KPUXJBYSYFEKKB-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCCCCCCCCCCCCCC(=O)S
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Thiopalmitic Acid

    2.2.2 Depositor-Supplied Synonyms

    1. Thiopalmitic Acid

    2. 7530-93-0

    3. Tetradecylthio-acetic Acid

    4. Hexadecanethioic O-acid

    5. Hexadecanethioic Acid

    6. Acetic Acid,2-(tetradecylthio)-

    7. Starbld0039949

    8. Schembl207757

    9. Dtxsid90332145

    10. Zinc64539401

    11. Akos015900333

    12. Db-047543

    13. Ft-0675187

    2.3 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 272.5 g/mol
    Molecular Formula C16H32OS
    XLogP36.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count14
    Exact Mass272.21738681 g/mol
    Monoisotopic Mass272.21738681 g/mol
    Topological Polar Surface Area18.1 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity180
    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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