CAS 86-39-5

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Also known as: 86-39-5, 2-chlorothioxanthen-9-one, 2-chloro-9h-thioxanthen-9-one, 9h-thioxanthen-9-one, 2-chloro-, Mls000584923, Rgs87t004b

Molecular Formula

C₁₃H₇ClOS

Molecular Weight

246.71 g/mol

InChI Key

ZCDADJXRUCOCJE-UHFFFAOYSA-N

FDA UNII

RGS87T004B

1 2D Structure

CAS 86-39-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-chlorothioxanthen-9-one

2.1.2 InChI

InChI=1S/C13H7ClOS/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h1-7H

2.1.3 InChI Key

ZCDADJXRUCOCJE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)C(=O)C3=C(S2)C=CC(=C3)Cl

2.2 Other Identifiers

2.2.1 UNII

RGS87T004B

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-chlorothioxanthen-9-one

2.3.2 Depositor-Supplied Synonyms

1. 86-39-5

2. 2-chlorothioxanthen-9-one

3. 2-chloro-9h-thioxanthen-9-one

4. 9h-thioxanthen-9-one, 2-chloro-

5. Mls000584923

6. Rgs87t004b

7. 2-chlorothioxanthen-9-one, 98%

8. Mfcd00005067

9. Smr000207308

10. 2-chlorothiaxanthone

11. 2-chlorothioxanthene-9-one

12. Unii-rgs87t004b

13. Einecs 201-667-2

14. Sandoray 1050

15. 2-chloro-thioxanthone

16. 2-chloro-9-thioxanthone

17. Ai3-28100

18. 2-chloro-9-thioxanthenone

19. 2-chloro-thioxanthen-9-one

20. Schembl37075

21. 2-chloranylthioxanthen-9-one

22. Cid_618848

23. Thioxanthen-9-one, 2-chloro-

24. Chembl1404465

25. Bdbm74837

26. Dtxsid90861667

27. Hms2577i05

28. 2-chloro-9h-thioxanthen-9-one #

29. Zinc5019985

30. Akos000507449

31. Ac-8084

32. Cs-w020969

33. As-12064

34. Sy033135

35. Db-014095

36. Eu-0066618

37. Ft-0612028

38. F13426

39. 005c067

40. Sr-01000597219

41. Sr-01000597219-1

42. W-104069

43. Q27288110

44. Tert-butyls-(4,6-dimethylpyrimidin-2-yl)thiolcarbonate

45. N-cyclopropyl-4-{[1-(3-methylbutanoyl)piperidin-4-yl]methoxy}benzamide

46. Zuclopenthixol Impurity B, European Pharmacopoeia (ep) Reference Standard

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₇ClOS
Molecular Weight	246.71 g/mol
XLogP3	4.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	245.9906137 g/mol
Monoisotopic Mass	245.9906137 g/mol
Topological Polar Surface Area	42.4 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	294
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