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    BUILDING BLOCK

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    Chemistry

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    Also known as: 439089-27-7, Starbld0026671, Schembl5266170, Mfcd32876870, Sy278363, Cs-0111603
    Molecular Formula
    C18H26BrNO2S
    Molecular Weight
    400.4  g/mol
    InChI Key
    CHCFGPRRAXOABR-UHFFFAOYSA-N
    CAS 439089-27-7
    1 2D Structure

    CAS 439089-27-7

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    7-bromo-3,3-dibutyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one
    2.1.2 InChI
    InChI=1S/C18H26BrNO2S/c1-4-6-8-18(9-7-5-2)12-23-16-11-15(22-3)13(19)10-14(16)20-17(18)21/h10-11H,4-9,12H2,1-3H3,(H,20,21)
    2.1.3 InChI Key
    CHCFGPRRAXOABR-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCCC1(CSC2=CC(=C(C=C2NC1=O)Br)OC)CCCC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 439089-27-7

    2. Starbld0026671

    3. Schembl5266170

    4. Mfcd32876870

    5. Sy278363

    6. Cs-0111603

    7. F73241

    8. 7-bromo-3,3-dibutyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one

    2.3 Create Date
    2007-12-04
    3 Chemical and Physical Properties
    Molecular Weight 400.4 g/mol
    Molecular Formula C18H26BrNO2S
    XLogP35.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count7
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area63.6
    Heavy Atom Count23
    Formal Charge0
    Complexity385
    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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