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    PharmaCompass

    Chemistry

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    Also known as: 26420-00-8, Diethyl (2-thienylmethyl)malonate, Schembl7450943, Dtxsid101258702, Akos018014507, Diethyl 2-(thiophen-2-ylmethyl)propanedioate
    Molecular Formula
    C12H16O4S
    Molecular Weight
    256.32  g/mol
    InChI Key
    YUIMZHKEFMSQNA-UHFFFAOYSA-N
    CAS 26420-00-8
    1 2D Structure

    CAS 26420-00-8

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    diethyl 2-(thiophen-2-ylmethyl)propanedioate
    2.1.2 InChI
    InChI=1S/C12H16O4S/c1-3-15-11(13)10(12(14)16-4-2)8-9-6-5-7-17-9/h5-7,10H,3-4,8H2,1-2H3
    2.1.3 InChI Key
    YUIMZHKEFMSQNA-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)C(CC1=CC=CS1)C(=O)OCC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 26420-00-8

    2. Diethyl (2-thienylmethyl)malonate

    3. Schembl7450943

    4. Dtxsid101258702

    5. Akos018014507

    6. Diethyl 2-(thiophen-2-ylmethyl)propanedioate

    7. 1,3-diethyl 2-(2-thienylmethyl)propanedioate

    8. 1,3-diethyl 2-[(thiophen-2-yl)methyl]propanedioate

    2.3 Create Date
    2007-02-09
    3 Chemical and Physical Properties
    Molecular Weight 256.32 g/mol
    Molecular Formula C12H16O4S
    XLogP32.6
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count8
    Exact Mass256.07693016 g/mol
    Monoisotopic Mass256.07693016 g/mol
    Topological Polar Surface Area80.8 Ų
    Heavy Atom Count17
    Formal Charge0
    Complexity249
    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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