CAS 22720-75-8

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Also known as: 22720-75-8, 2-acetylbenzo[b]thiophene, 1-(benzo[b]thiophen-2-yl)ethanone, 1-benzo[b]thiophen-2-yl-ethanone, 1-(1-benzothiophen-2-yl)ethanone, Ethanone, 1-benzo[b]thienyl-

Molecular Formula

C₁₀H₈OS

Molecular Weight

176.24 g/mol

InChI Key

SGSGCQGCVKWRNM-UHFFFAOYSA-N

FDA UNII

ZC5EPE32DF

1 2D Structure

CAS 22720-75-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(1-benzothiophen-2-yl)ethanone

2.1.2 InChI

InChI=1S/C10H8OS/c1-7(11)10-6-8-4-2-3-5-9(8)12-10/h2-6H,1H3

2.1.3 InChI Key

SGSGCQGCVKWRNM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)C1=CC2=CC=CC=C2S1

2.2 Other Identifiers

2.2.1 UNII

ZC5EPE32DF

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-abt Cpd

2.3.2 Depositor-Supplied Synonyms

1. 22720-75-8

2. 2-acetylbenzo[b]thiophene

3. 1-(benzo[b]thiophen-2-yl)ethanone

4. 1-benzo[b]thiophen-2-yl-ethanone

5. 1-(1-benzothiophen-2-yl)ethanone

6. Ethanone, 1-benzo[b]thienyl-

7. Ethanone, 1-benzo(b)thien-2-yl-

8. Zc5epe32df

9. 1-(1-benzothiophen-2-yl)ethan-1-one

10. Mfcd00090217

11. 2-acetylbenzo(b)thiophene

12. 1-benzo-[b]thien-2-ylethanone

13. 1-(benzo[b]thiophen-2-yl)ethan-1-one

14. 1-(benzo[b]thiophen-2-yl]ethan-1-one

15. Zileuton Related Compound C

16. 1-benzo(b)thien-2-ylethan-1-one

17. Einecs 245-177-7

18. 2-acetylbenzothiophen

19. Unii-zc5epe32df

20. 2-acetyl Benzo[b]thiophene

21. Dsstox_cid_31481

22. Dsstox_rid_97366

23. Dsstox_gsid_57692

24. 2-acetylbenzothiophene, 97%

25. Schembl407602

26. Chembl541695

27. Dtxsid3057692

28. Sgsgcqgcvkwrnm-uhfffaoysa-

29. Act04879

30. Amy23205

31. Cs-d0712

32. Zinc2172307

33. Tox21_113819

34. 1-(benzo[b]thiophen-2-yl)-ethanone

35. Akos000280479

36. Fs-2177

37. Ncgc00253698-01

38. Ac-24592

39. Sy001822

40. Cas-22720-75-8

41. Db-012661

42. A4849

43. Ft-0610970

44. Zileuton Related Compound C [usp-rs]

45. 720a758

46. Sr-01000944859

47. Sr-01000944859-1

48. W-107460

49. F1905-7187

50. Zileuton Related Compound C, United States Pharmacopeia (usp) Reference Standard

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₈OS
Molecular Weight	176.24 g/mol
XLogP3	3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	176.02958605 g/mol
Monoisotopic Mass	176.02958605 g/mol
Topological Polar Surface Area	45.3 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