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    Technical details about CAS 64096-87-3, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 64096-87-3

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 64096-87-3, 1,1-dioxothiane-4-carboxylic acid, 1,1-dioxo-tetrahydrothiopyran-4-carboxylic acid, 69496-87-3, Tetrahydro-2h-thiopyran-4-carboxylic acid-1,1-dioxide, Mfcd03102802
    Molecular Formula
    C6H10O4S
    Molecular Weight
    178.21  g/mol
    InChI Key
    RPJRJUVGGDVVDF-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1,1-dioxothiane-4-carboxylic acid
    2.1.2 InChI
    InChI=1S/C6H10O4S/c7-6(8)5-1-3-11(9,10)4-2-5/h5H,1-4H2,(H,7,8)
    2.1.3 InChI Key
    RPJRJUVGGDVVDF-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CS(=O)(=O)CCC1C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 64096-87-3

    2. 1,1-dioxothiane-4-carboxylic Acid

    3. 1,1-dioxo-tetrahydrothiopyran-4-carboxylic Acid

    4. 69496-87-3

    5. Tetrahydro-2h-thiopyran-4-carboxylic Acid-1,1-dioxide

    6. Mfcd03102802

    7. Tetrahydrothiopyran-4-carboxylic Acid 1,1-dioxide

    8. 1,1-dioxo-hexahydro-1l6-thiopyran-4-carboxylic Acid

    9. 2h-thiopyran-4-carboxylic Acid, Tetrahydro-, 1,1-dioxide

    10. Schembl1976234

    11. Amy3239

    12. Rpjrjuvggdvvdf-uhfffaoysa-n

    13. Dtxsid801215262

    14. Akos005083820

    15. Cs-w005642

    16. Pb30750

    17. Sb20278

    18. 1,1-dioxo-1-thiane-4-carboxylic Acid

    19. Sy042043

    20. Ft-0689281

    21. Ft-0755137

    22. 1,1-dioxo-1lambda6-thiane-4-carboxylic Acid

    23. En300-75807

    24. 1,1-dioxo-1??-thiane-4-carboxylic Acid

    25. A856272

    26. Tetrahydro-2h-thiopyran-4-carboxylicacid1,1-dioxide

    27. F8880-6753

    28. Z826527398

    29. 1,1-dioxo-hexahydro-1lambda*6*-thiopyran-4-carboxylic Acid

    30. 1,1-dioxo-hexahydro-1lambda6-thiopyran-4-carboxylic Acid

    2.3 Create Date
    2005-07-11
    3 Chemical and Physical Properties
    Molecular Weight 178.21 g/mol
    Molecular Formula C6H10O4S
    XLogP3-0.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count1
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area79.8
    Heavy Atom Count11
    Formal Charge0
    Complexity234
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1