CAS 43156-47-4

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Also known as: 43156-47-4, Benzenamine, 2-nitro-5-(phenylthio)-, 2-nitro-5-phenylsulfanylaniline, 5-phenylthio-2-nitroaniline, 2-nitro-5-(phenylsulfanyl)aniline, 2-nitro-5-phenylthioaniline

Molecular Formula

C₁₂H₁₀N₂O₂S

Molecular Weight

246.29 g/mol

InChI Key

AJGJUXSVUPXOHL-UHFFFAOYSA-N

FDA UNII

SE56M5KS9T

1 2D Structure

CAS 43156-47-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-nitro-5-phenylsulfanylaniline

2.1.2 InChI

InChI=1S/C12H10N2O2S/c13-11-8-10(6-7-12(11)14(15)16)17-9-4-2-1-3-5-9/h1-8H,13H2

2.1.3 InChI Key

AJGJUXSVUPXOHL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)SC2=CC(=C(C=C2)[N+](=O)[O-])N

2.2 Other Identifiers

2.2.1 UNII

SE56M5KS9T

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 43156-47-4

2. Benzenamine, 2-nitro-5-(phenylthio)-

3. 2-nitro-5-phenylsulfanylaniline

4. 5-phenylthio-2-nitroaniline

5. 2-nitro-5-(phenylsulfanyl)aniline

6. 2-nitro-5-phenylthioaniline

7. 4-phenylthio-2-aminonitrobenzene

8. 2-nitro-5-(phenylthio)benzenamine

9. Se56m5ks9t

10. 5-phenylthio-2-nitro Aniline

11. Einecs 256-121-6

12. Unii-se56m5ks9t

13. 5-(phenylthio)-2-nitroaniline

14. Schembl2419394

15. Dtxsid4068458

16. 2-nitro-5-phenylsulfanyl-aniline

17. Zinc5162526

18. 1-amino-2-nitro-5-phenylthiobenzene

19. 1-amino-5-phenylthio-2-nitrobenzene

20. 2-amino-4-phenylthio-1-nitrobenzene

21. Mfcd00129835

22. 1-amino- 2-nitro-5-phenylthiobenzene

23. Akos015898620

24. Sb66921

25. As-12037

26. Db-051044

27. Cs-0156051

28. Ft-0639835

29. D71182

30. 156p474

31. A826185

32. W-110986

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₀N₂O₂S
Molecular Weight	246.29 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	246.04629874 g/mol
Monoisotopic Mass	246.04629874 g/mol
Topological Polar Surface Area	97.1 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	264
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