CAS 1771-18-2

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Also known as: 2-methoxyphenothiazine, 1771-18-2, 10h-phenothiazine, 2-methoxy-, Methyl phenothiazin-2-yl ether, Phenothiazine, 2-methoxy-, Mfcd00037838

Molecular Formula

C₁₃H₁₁NOS

Molecular Weight

229.30 g/mol

InChI Key

DLYKFPHPBCTAKD-UHFFFAOYSA-N

1 2D Structure

CAS 1771-18-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methoxy-10H-phenothiazine

2.1.2 InChI

InChI=1S/C13H11NOS/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

DLYKFPHPBCTAKD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=CC2=C(C=C1)SC3=CC=CC=C3N2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2-methoxyphenothiazine

2. 1771-18-2

3. 10h-phenothiazine, 2-methoxy-

4. Methyl Phenothiazin-2-yl Ether

5. Phenothiazine, 2-methoxy-

6. Mfcd00037838

7. Chembl64404

8. Nsc 72107

9. Nsc72107

10. Einecs 217-195-5

11. 2methoxy-phenothiazine

12. Timtec1_000536

13. Oprea1_747823

14. Cid_74490

15. Schembl239600

16. Zinc35763

17. Dtxsid70170249

18. Chebi:125620

19. Hms1535i08

20. Albb-025822

21. Bdbm50012881

22. Nsc-72107

23. Stk400090

24. Akos001305620

25. Am10783

26. Cs-w012974

27. Hy-w012258

28. Ac-16556

29. As-59826

30. Sy053063

31. Db-014140

32. Ft-0612858

33. M0822

34. D91390

35. 771m182

36. Sr-03000000753-1

37. W-107831

38. Brd-k70980943-001-01-1

39. Q27216232

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₁NOS
Molecular Weight	229.30 g/mol
XLogP3	4.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	229.05613515 g/mol
Monoisotopic Mass	229.05613515 g/mol
Topological Polar Surface Area	46.6 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	248
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