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    Chemistry

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    Also known as: 116817-84-6, Duloxetine impurity 18, Rac-alpha-[2-(dimethylamino)ethyl]-3-thiophenemethanol, 3-(dimethylamino)-1-thiophen-3-ylpropan-1-ol, (s)-3-(dimethylamino)-1-(thiophen-3-yl)propan-1-ol, Schembl3461
    Molecular Formula
    C9H15NOS
    Molecular Weight
    185.29  g/mol
    InChI Key
    HKVIPLMMUMBSKB-UHFFFAOYSA-N
    CAS 116817-84-6
    1 2D Structure

    CAS 116817-84-6

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-(dimethylamino)-1-thiophen-3-ylpropan-1-ol
    2.1.2 InChI
    InChI=1S/C9H15NOS/c1-10(2)5-3-9(11)8-4-6-12-7-8/h4,6-7,9,11H,3,5H2,1-2H3
    2.1.3 InChI Key
    HKVIPLMMUMBSKB-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN(C)CCC(C1=CSC=C1)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 116817-84-6

    2. Duloxetine Impurity 18

    3. Rac-alpha-[2-(dimethylamino)ethyl]-3-thiophenemethanol

    4. 3-(dimethylamino)-1-thiophen-3-ylpropan-1-ol

    5. (s)-3-(dimethylamino)-1-(thiophen-3-yl)propan-1-ol

    6. Schembl3461

    7. Dtxsid701248385

    8. Akos006291528

    9. Sb47713

    10. Cs-0441433

    11. 3-thiophenemethanol, A-[2-(dimethylamino)ethyl]

    12. 817t846

    13. Alpha-[2-(dimethylamino)ethyl]-3-thiophenemethanol

    14. S-(-)-n,n-dimethyl-3-hydroxy-3-(2-thienyl)-1-propylamide

    2.3 Create Date
    2007-02-09
    3 Chemical and Physical Properties
    Molecular Weight 185.29 g/mol
    Molecular Formula C9H15NOS
    XLogP31.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count4
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area51.7
    Heavy Atom Count12
    Formal Charge0
    Complexity130
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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