CAS 6631-94-3

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Also known as: 2-acetylphenothiazine, 6631-94-3, Ml171, Ethanone, 1-(10h-phenothiazin-2-yl)-, Methyl phenothiazin-2-yl ketone, Ml 171

Molecular Formula

C₁₄H₁₁NOS

Molecular Weight

241.31 g/mol

InChI Key

JWGBOHJGWOPYCL-UHFFFAOYSA-N

1 2D Structure

CAS 6631-94-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(10H-phenothiazin-2-yl)ethanone

2.1.2 InChI

InChI=1S/C14H11NOS/c1-9(16)10-6-7-14-12(8-10)15-11-4-2-3-5-13(11)17-14/h2-8,15H,1H3

2.1.3 InChI Key

JWGBOHJGWOPYCL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 2-acetylphenothiazine

2. 2-apt Compound

3. Ml171

2.2.2 Depositor-Supplied Synonyms

1. 2-acetylphenothiazine

2. 6631-94-3

3. Ml171

4. Ethanone, 1-(10h-phenothiazin-2-yl)-

5. Methyl Phenothiazin-2-yl Ketone

6. Ml 171

7. 2-acetylphenothiazine;2-apt

8. Mls000047624

9. 2-acetylphenothiazine (ml171)

10. 3-acetylphenothiazine

11. 1-(10h-phenothiazin-2-yl)ethan-1-one

12. Smr000033635

13. Sr-01000597201

14. Nsc57951

15. Einecs 229-626-4

16. Unii-8dee7h3xab

17. 8dee7h3xab

18. 2-acetyl-10h-phenothiazine

19. 2-acetylphenothiazine, 95%

20. Cid_81131

21. Mls003166900

22. Bidd:gt0700

23. Schembl342449

24. Chembl407734

25. Bdbm42323

26. Chebi:92473

27. Dtxsid20216525

28. Hms2301e19

29. Hms3869j13

30. Zinc119687

31. Mfcd00005017

32. Nsc 57951

33. Nsc-57951

34. Nsc169669

35. S5304

36. Stk301831

37. Akos000119447

38. Bs-4506

39. Ccg-266883

40. Nsc 169669

41. Nsc-169669

42. 1-(10h-phenothiazin-2-yl)ethanone #

43. Ac-11153

44. Ac-33136

45. Hy-12805

46. Db-020348

47. Cs-0012526

48. Ft-0610945

49. 631a943

50. A867484

51. Ak-968/41128722

52. Sr-01000597201-1

53. Sr-01000597201-3

54. Sr-01000597201-4

55. Sr-01000597201-6

56. Q27164209

57. Z256709112

58. 2-acetylphenothiazine; Methyl Phenothiazin-2-yl Ketone; Labotest-bb Lt00012652; 2-acetyl-phenothiazine

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₁NOS
Molecular Weight	241.31 g/mol
XLogP3	3.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	241.05613515 g/mol
Monoisotopic Mass	241.05613515 g/mol
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	307
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