Basic information
- Standard SMILES
COC(=O)c1cc(Sc2cccc(Br)c2)c([N+](=O)[O-])s1- InChIKey
WZWOZPMPCRWSRR-UHFFFAOYSA-N- Molecular formula
- C12H8BrNO4S2
- Average molar mass
- 374.2 g/mol
- Monoisotopic mass
- 372.90781
Names & identifiers
- Preferred name
- 4-(3-Bromo-phenylsulfanyl)-5-nitro-thiophene-2-carboxylic acid methyl ester
- IUPAC
- methyl 4-(3-bromophenyl)sulfanyl-5-nitrothiophene-2-carboxylate
Names & synonyms
SCHEMBL5841470WZWOZPMPCRWSRR-UHFFFAOYSA-N4-(3-Bromo-phenylsulfanyl)-5-nitro-thiophene-2-carboxylic acid methyl ester
Database identifiers
- PubChem CID
- 69586777
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 379
Related reactions
3 records
Compound notes
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