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    CAS 21080-92-2

    BUILDING BLOCK

    PharmaCompass
    Xls

    Filters

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    2D Structure
    Also known as: 21080-92-2, 3-thienylmalonic acid, 2-(thiophen-3-yl)malonic acid, 2-thiophen-3-ylpropanedioic acid, Propanedioic acid, 3-thienyl-, 3-thienylpropanedioic acid
    Molecular Formula
    C7H6O4S
    Molecular Weight
    186.19  g/mol
    InChI Key
    GCOOGCQWQFRJEK-UHFFFAOYSA-N
    FDA UNII
    KK6MPZ6HAH
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-thiophen-3-ylpropanedioic acid
    2.1.2 InChI
    InChI=1S/C7H6O4S/c8-6(9)5(7(10)11)4-1-2-12-3-4/h1-3,5H,(H,8,9)(H,10,11)
    2.1.3 InChI Key
    GCOOGCQWQFRJEK-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CSC=C1C(C(=O)O)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    KK6MPZ6HAH
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 21080-92-2

    2. 3-thienylmalonic Acid

    3. 2-(thiophen-3-yl)malonic Acid

    4. 2-thiophen-3-ylpropanedioic Acid

    5. Propanedioic Acid, 3-thienyl-

    6. 3-thienylpropanedioic Acid

    7. (3-thienyl)malonic Acid

    8. Thiophene-3-malonic Acid

    9. 2-(thiophen-3-yl)propanedioic Acid

    10. Kk6mpz6hah

    11. Propanedioic Acid, 2-(3-thienyl)-

    12. 2-(3-thienyl)malonic Acid

    13. Chembl3360550

    14. Mfcd00005469

    15. 3-thiophene Malonic Acid

    16. 3-thiophenemalonicacid

    17. 3-thiophenemalonic

    18. Unii-kk6mpz6hah

    19. Bidd:gt0437

    20. Schembl162736

    21. 2-(3-thienyl)malonic Acid #

    22. 3-thiophenemalonic Acid, 97%

    23. 3-thiophenemalonic Acid, 98%

    24. Dtxsid9066675

    25. Gcoogcqwqfrjek-uhfffaoysa-

    26. Zinc154883

    27. Act02272

    28. Bcp11989

    29. Einecs 244-198-9

    30. Bdbm50038338

    31. Akos015856697

    32. Ac-4339

    33. As-11843

    34. Sy015822

    35. 3-thienylmalonic Acid [ep Impurity]

    36. Ft-0616410

    37. T1354

    38. F11220

    39. 080t922

    40. A912337

    41. Sr-01000944735

    42. Sr-01000944735-1

    43. W-107575

    44. 5-(trifluoromethyl)benzo[b]thiophene-2-carboxylic?acid

    45. 2-(thiophen-3-yl)malonic Acid;(3-thienyl)malonic Acid

    2.4 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 186.19 g/mol
    Molecular Formula C7H6O4S
    XLogP30.9
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count3
    Exact Mass185.99867984 g/mol
    Monoisotopic Mass185.99867984 g/mol
    Topological Polar Surface Area103 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity190
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1