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    Technical details about DSSTox_CID_31435, learn more about the structure, uses, toxicity, action, side effects and more

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    DSSTox_CID_31435

    APIs // Active Pharmaceutical Ingredients

    MARKET PLACE

    PharmaCompass

    Minakem offers CDMO services for API & HPAPI, generics, regulatory expertise, track record performance & FDA & GMP certifications.

    ChemWerth works in generic API development & supply, non-infringement patent strategy development and regulatory support.

    2D Structure
    Also known as: 147086-81-5, (4s,6s)-6-methyl-7,7-dioxo-5,6-dihydro-4h-thieno[2,3-b]thiopyran-4-ol, Jj8mbd49ur, (4s,6s)-5,6-dihydro-6-methyl-4h-thieno[2,3-b]thiopyran-4-ol 7,7-dioxide, 5,6-dihydro-6-methyl-4h-thieno(2,3-b)thiopyran-4-ol 7,7-dioxide, (4s,6s)-, (4s,6s)-5,6-dihydro-6-methyl-4h-thieno(2,3-b)thiopyran-4-ol 7,7-dioxide
    Molecular Formula
    C8H10O3S2
    Molecular Weight
    218.3  g/mol
    InChI Key
    NFUQUGUUAUVBMO-FSPLSTOPSA-N
    FDA UNII
    JJ8MBD49UR
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-ol
    2.1.2 InChI
    InChI=1S/C8H10O3S2/c1-5-4-7(9)6-2-3-12-8(6)13(5,10)11/h2-3,5,7,9H,4H2,1H3/t5-,7-/m0/s1
    2.1.3 InChI Key
    NFUQUGUUAUVBMO-FSPLSTOPSA-N
    2.1.4 Canonical SMILES
    CC1CC(C2=C(S1(=O)=O)SC=C2)O
    2.1.5 Isomeric SMILES
    C[C@H]1C[C@@H](C2=C(S1(=O)=O)SC=C2)O
    2.2 Other Identifiers
    2.2.1 UNII
    JJ8MBD49UR
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 147086-81-5

    2. (4s,6s)-6-methyl-7,7-dioxo-5,6-dihydro-4h-thieno[2,3-b]thiopyran-4-ol

    3. Jj8mbd49ur

    4. (4s,6s)-5,6-dihydro-6-methyl-4h-thieno[2,3-b]thiopyran-4-ol 7,7-dioxide

    5. 5,6-dihydro-6-methyl-4h-thieno(2,3-b)thiopyran-4-ol 7,7-dioxide, (4s,6s)-

    6. (4s,6s)-5,6-dihydro-6-methyl-4h-thieno(2,3-b)thiopyran-4-ol 7,7-dioxide

    7. Unii-jj8mbd49ur

    8. (4s,6s)-5,6-dihydro-4-hydroxy-6-methylthieno[2,3-b]thiopyran-7,7-dioxide

    9. Ec 417-290-3

    10. Dsstox_cid_31435

    11. Dsstox_rid_97321

    12. Dsstox_gsid_57646

    13. Chembl3189041

    14. Dtxsid3057646

    15. Schembl12315840

    16. Amy8619

    17. Zinc5752130

    18. Tox21_113917

    19. Akos015898773

    20. Ac-6911

    21. (4s,6s)-4-hydroxy-6-methyl-5,6-dihydro-4h-thieno[2,3-b]thiopyran7,7-dioxide

    22. Ncgc00262921-01

    23. Ts-00482

    24. Cas-147086-81-5

    25. A884465

    26. Q27281532

    27. (3s,5s)-3-methyl-2,2-dioxo-2$l^{6},9-dithiabicyclo[4.3.0]nona-7,10-die N-5-ol

    28. (4s)-5,6-dihydro-4-hydroxy-6alpha-methyl-4h-thieno[2,3-b]thiopyran 7,7-dioxide

    29. (4s,6s)-5,6-dihydro-4-hydroxy-6-methylthieno(2,3-b)thiopyran 7,7-dioxide

    30. 4h-thieno(2,3-b)thiopyran-4-ol, 5,6-dihydro-6-methyl-, 7,7-dioxide, (4s,6s)-

    31. 4h-thieno(2,3-b)thiopyran-4-ol, 5,6-dihydro-6-methyl-, 7,7-dioxide, (4s-trans)-

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 218.3 g/mol
    Molecular Formula C8H10O3S2
    XLogP30.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count0
    Exact Mass218.00713652 g/mol
    Monoisotopic Mass218.00713652 g/mol
    Topological Polar Surface Area91 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity293
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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