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    Chemistry

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    Also known as: 1185084-49-4, 2-[[3-methyl-4-[3-(trideuteriomethoxy)propoxy]pyridin-2-yl]methylsulfanyl]-1h-benzimidazole
    Molecular Formula
    C18H21N3O2S
    Molecular Weight
    346.5  g/mol
    InChI Key
    BSXAHDOWMOSVAP-BMSJAHLVSA-N
    CAS 1185084-49-4
    1 2D Structure

    CAS 1185084-49-4

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[[3-methyl-4-[3-(trideuteriomethoxy)propoxy]pyridin-2-yl]methylsulfanyl]-1H-benzimidazole
    2.1.2 InChI
    InChI=1S/C18H21N3O2S/c1-13-16(19-9-8-17(13)23-11-5-10-22-2)12-24-18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)/i2D3
    2.1.3 InChI Key
    BSXAHDOWMOSVAP-BMSJAHLVSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=CN=C1CSC2=NC3=CC=CC=C3N2)OCCCOC
    2.1.5 Isomeric SMILES
    [2H]C([2H])([2H])OCCCOC1=C(C(=NC=C1)CSC2=NC3=CC=CC=C3N2)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1185084-49-4

    2. 2-[[3-methyl-4-[3-(trideuteriomethoxy)propoxy]pyridin-2-yl]methylsulfanyl]-1h-benzimidazole

    2.3 Create Date
    2010-07-26
    3 Chemical and Physical Properties
    Molecular Weight 346.5 g/mol
    Molecular Formula C18H21N3O2S
    XLogP33.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count8
    Exact Mass346.15427833 g/mol
    Monoisotopic Mass346.15427833 g/mol
    Topological Polar Surface Area85.3 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity374
    Isotope Atom Count3
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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