4066-41-5

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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

CHEMISTRY

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Also known as: 4066-41-5, 5-acetyl-2-thiophenecarboxylic acid, 2-thiophenecarboxylic acid, 5-acetyl-, 5-acetyl-thiophene-2-carboxylic acid, Mfcd00055512, 5-carboxy-2-acetylthiophene

Molecular Formula

C₇H₆O₃S

Molecular Weight

170.19 g/mol

InChI Key

LIKIMWYKJUFVJP-UHFFFAOYSA-N

1 2D Structure

4066-41-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-acetylthiophene-2-carboxylic acid

2.1.2 InChI

InChI=1S/C7H6O3S/c1-4(8)5-2-3-6(11-5)7(9)10/h2-3H,1H3,(H,9,10)

2.1.3 InChI Key

LIKIMWYKJUFVJP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)C1=CC=C(S1)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 4066-41-5

2. 5-acetyl-2-thiophenecarboxylic Acid

3. 2-thiophenecarboxylic Acid, 5-acetyl-

4. 5-acetyl-thiophene-2-carboxylic Acid

5. Mfcd00055512

6. 5-carboxy-2-acetylthiophene

7. 5-acetylthiophene-2-carboxylicacid

8. 5-acetyl-2-thenoic Acid

9. Schembl593258

10. Dtxsid90395811

11. Likimwykjufvjp-uhfffaoysa-n

12. Cs-b1379

13. Str05216

14. 5-acetyl-thiophen-2-carboxylic Acid

15. Am9902

16. Fd7379

17. 5-acetyl Thiophene-2-carboxylic Acid

18. 5-acetyl-2-thiophene-carboxylic Acid

19. Akos001138527

20. Ps-5005

21. Sb67081

22. Ncgc00329121-01

23. Sy050152

24. Ft-0619932

25. En300-14656

26. 5-acetyl-2-thiophenecarboxylic Acid, Aldrichcpr

27. Ab01323246-02

28. W-202671

29. F0001-1150

30. Z104378254

2.3 Create Date

2005-09-10

3 Chemical and Physical Properties

Molecular Formula	C₇H₆O₃S
Molecular Weight	170.19 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	82.6
Heavy Atom Count	11
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