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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: 5h-benzo[b][1,4]benzothiazepine-6-thione, 30690-43-8, Nsc48666, Mls000705760, Schembl7970097, Chembl1413254
    Molecular Formula
    C13H9NS2
    Molecular Weight
    243.4  g/mol
    InChI Key
    JDGIOVSBPLDWSM-UHFFFAOYSA-N
    CAS 30690-43-8
    1 2D Structure

    CAS 30690-43-8

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5H-benzo[b][1,4]benzothiazepine-6-thione
    2.1.2 InChI
    InChI=1S/C13H9NS2/c15-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)14-13/h1-8H,(H,14,15)
    2.1.3 InChI Key
    JDGIOVSBPLDWSM-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C2C(=C1)C(=S)NC3=CC=CC=C3S2
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 5h-benzo[b][1,4]benzothiazepine-6-thione

    2. 30690-43-8

    3. Nsc48666

    4. Mls000705760

    5. Schembl7970097

    6. Chembl1413254

    7. Schembl12844946

    8. Dtxsid90349854

    9. Hms2629g15

    10. Nsc-48666

    11. Zinc13555472

    12. Akos005064169

    13. Smr000224881

    14. Dibenzo[b,f]-1,4-thiazepin-11(10h)-thione

    15. Ae-641/00770058

    16. 10,11-dihydrodibenzo[b,f][1,4]thiazepin-11-thione

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 243.4 g/mol
    Molecular Formula C13H9NS2
    XLogP33.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count0
    Exact Mass243.01764164 g/mol
    Monoisotopic Mass243.01764164 g/mol
    Topological Polar Surface Area69.4 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity279
    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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