CAS 7643-08-5

1 2D Structure

CAS 7643-08-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methylsulfanyl-10H-phenothiazine

2.1.2 InChI

InChI=1S/C13H11NS2/c1-15-9-6-7-13-11(8-9)14-10-4-2-3-5-12(10)16-13/h2-8,14H,1H3

2.1.3 InChI Key

OBVKBOLDEFIQDP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CSC1=CC2=C(C=C1)SC3=CC=CC=C3N2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 7643-08-5

2. 2-(methylthio)-10h-phenothiazine

3. 2-(methylthio)phenothiazine

4. 2-methylsulfanyl-10h-phenothiazine

5. 2-methylmercapto Phenothiazine

6. 10h-phenothiazine, 2-(methylthio)-

7. 2-methyl Thiophenothiazine

8. Sr-03000000755-1

9. 2-(methylsulfanyl)-10h-phenothiazine

10. 2-methylmercaptophenothiazine

11. Cid_82096

12. Schembl1165198

13. 2-methylthiophenothiazine, 97%

14. Chembl1354612

15. Dtxsid0064759

16. Bdbm67532

17. Zinc404169

18. Einecs 231-581-0

19. Mfcd00799974

20. Akos001309884

21. Cs-w012712

22. 2-(methylsulfanyl)-10h-phenothiazine #

23. Ac-18102

24. As-60956

25. Db-019524

26. Ft-0613094

27. M1387

28. D77739

29. 643m085

30. A838699

31. W-104364

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₁NS₂
Molecular Weight	245.4 g/mol
XLogP3	4.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	245.03329170 g/mol
Monoisotopic Mass	245.03329170 g/mol
Topological Polar Surface Area	62.6 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	246
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

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CAS 7643-08-5

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