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2D Structure
Also known as: 38642-74-9, 2-cyano-phenothiazine, 2-cyanophenothiazine, 2-cyano phenothiazine, Phenothiazine-2-carbonitrile, 2-phenothiazinecarbonitrile
Molecular Formula
C13H8N2S
Molecular Weight
224.28  g/mol
InChI Key
XZSIGWOVDPSPMG-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
10H-phenothiazine-2-carbonitrile
2.1.2 InChI
InChI=1S/C13H8N2S/c14-8-9-5-6-13-11(7-9)15-10-3-1-2-4-12(10)16-13/h1-7,15H
2.1.3 InChI Key
XZSIGWOVDPSPMG-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC=C2C(=C1)NC3=C(S2)C=CC(=C3)C#N
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 38642-74-9

2. 2-cyano-phenothiazine

3. 2-cyanophenothiazine

4. 2-cyano Phenothiazine

5. Phenothiazine-2-carbonitrile

6. 2-phenothiazinecarbonitrile

7. 2-cyano-10h-phenothiazine

8. Einecs 254-057-3

9. Nsc170554

10. Nsc 170554

11. Periciazine M (ring)

12. Unii-9gl34yy2gv

13. 9gl34yy2gv

14. Schembl4073961

15. Chembl4795388

16. Dtxsid50191957

17. Am958

18. Bcp25907

19. Cs-m1886

20. Zinc1688610

21. Akos015915312

22. Nsc-170554

23. As-12336

24. Db-049312

25. Ft-0612115

26. P2308

27. 642p749

28. A824208

29. W-106472

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 224.28 g/mol
Molecular Formula C13H8N2S
XLogP33.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass224.04081944 g/mol
Monoisotopic Mass224.04081944 g/mol
Topological Polar Surface Area61.1 Ų
Heavy Atom Count16
Formal Charge0
Complexity308
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1