4CH-011008

1 2D Structure

4CH-011008

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-bromo-2-nitrothiophene

2.1.2 InChI

InChI=1S/C4H2BrNO2S/c5-3-1-2-9-4(3)6(7)8/h1-2H

2.1.3 InChI Key

UYIHKIRPUMUUJX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CSC(=C1Br)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 24430-27-1

2. Thiophene, 3-bromo-2-nitro-

3. Mfcd04971288

4. 3-bromo-2-nitro Thiophene

5. 2-nitro-3-bromothiophene

6. Thiophene,3-bromo-2-nitro-

7. Schembl4582355

8. Dtxsid40360913

9. Zinc967480

10. Bcp27038

11. Am9775

12. Akos000280797

13. Cs-w021858

14. Wt82305

15. Ds-18656

16. Sy043196

17. Db-000887

18. A5033

19. Ft-0715898

20. En300-36967

21. F15010

22. Ai-472/32219036

23. J-511891

24. F2167-0047

2.3 Create Date

2005-07-10

3 Chemical and Physical Properties

Molecular Formula	C₄H₂BrNO₂S
Molecular Weight	208.04 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	206.89896 g/mol
Monoisotopic Mass	206.89896 g/mol
Topological Polar Surface Area	74.1 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	126
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

24430-27-1 manufacturers and suppliers on PharmaCompass