CAS 38642-74-9

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Chemistry

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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

CAS 38642-74-9

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 Formula	C₁₃H₈N₂S
Molecular Weight	224.28 g/mol
XLogP3	3.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	224.04081944 g/mol
Monoisotopic Mass	224.04081944 g/mol
Topological Polar Surface Area	61.1 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	308
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