CAS 21080-92-2

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Chemistry

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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

CAS 21080-92-2

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 Formula	C₇H₆O₄S
Molecular Weight	186.19 g/mol
XLogP3	0.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	185.99867984 g/mol
Monoisotopic Mass	185.99867984 g/mol
Topological Polar Surface Area	103 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	190
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1