2-(5-Nitro-2-pyridinylthio)ethyl-3-chlorobenzoate
Basic information
- Standard SMILES
O=C(OCCSc1ccc([N+](=O)[O-])cn1)c1cccc(Cl)c1- InChIKey
SYNVBNAYVMWOPN-UHFFFAOYSA-N- Molecular formula
- C14H11ClN2O4S
- Average molar mass
- 338.8 g/mol
- Monoisotopic mass
- 338.0128057
Names & identifiers
- Preferred name
- 2-(5-Nitro-2-pyridinylthio)ethyl-3-chlorobenzoate
- IUPAC
- 2-[(5-nitro-2-pyridinyl)sulfanyl]ethyl 3-chlorobenzoate
Names & synonyms
SCHEMBL4497199SYNVBNAYVMWOPN-UHFFFAOYSA-N2-(5-nitro-2-pyridinylthio)ethyl-3-chlorobenzoate2-[(5-Nitro-2-pyridinyl)thio]ethyl-3-chlorobenzoate
Database identifiers
- PubChem CID
- 11624228
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 394
Related reactions
6 records
Compound notes
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