3-(Ethylthio)-5-nitrobenzoic acid
Basic information
- CAS
501359-46-2- Standard SMILES
CCSc1cc(C(=O)O)cc([N+](=O)[O-])c1- InChIKey
DHZBLOBKBANTBL-UHFFFAOYSA-N- Molecular formula
- C9H9NO4S
- Average molar mass
- 227.24 g/mol
- Monoisotopic mass
- 227.02522894
Names & identifiers
- Preferred name
- 3-(Ethylthio)-5-nitrobenzoic acid
- IUPAC
- 3-ethylsulfanyl-5-nitrobenzoic acid
Names & synonyms
3-(ethylthio)-5-nitrobenzoic acidNSC120063-(ethylsulfanyl)-5-nitrobenzoic acidDTXSID201299721NSC-12006501359-46-2
Database identifiers
- CAS
501359-46-2- PubChem CID
- 223907
- DTXSID
DTXSID201299721
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 253
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Compound notes
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