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    PharmaCompass

    Chemistry

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    Also known as: Schembl13994843, At39500, 2758907-87-6
    Molecular Formula
    C9H10O3S
    Molecular Weight
    198.24  g/mol
    InChI Key
    HHECXVDQTGFFJM-UHFFFAOYSA-N
    CAS 2758907-87-6
    1 2D Structure

    CAS 2758907-87-6

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 5-acetyl-3-methylthiophene-2-carboxylate
    2.1.2 InChI
    InChI=1S/C9H10O3S/c1-5-4-7(6(2)10)13-8(5)9(11)12-3/h4H,1-3H3
    2.1.3 InChI Key
    HHECXVDQTGFFJM-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(SC(=C1)C(=O)C)C(=O)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Schembl13994843

    2. At39500

    3. 2758907-87-6

    2.3 Create Date
    2015-02-13
    3 Chemical and Physical Properties
    Molecular Weight 198.24 g/mol
    Molecular Formula C9H10O3S
    XLogP32.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count3
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area71.6
    Heavy Atom Count13
    Formal Charge0
    Complexity227
    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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