Basic information
- CAS
1204-52-0- Standard SMILES
NCCSSc1ccccc1C(=O)O- InChIKey
MDWMGDVMLUFHTD-UHFFFAOYSA-N- Molecular formula
- C9H11NO2S2
- Average molar mass
- 229.3 g/mol
- Monoisotopic mass
- 229.02312094
Names & identifiers
- Preferred name
- Benzoic acid, 2-(2-aminoethyldithio)-, inner salt
- IUPAC
- 2-(2-aminoethyldisulfanyl)benzoic acid
Names & synonyms
1204-52-0BENZOIC ACID, 2-(2-AMINOETHYLDITHIO)-, inner saltRefChem:10789542-((2-Aminoethyl)dithio)benzoic acidNSC3420112-(2-aminoethyldisulfanyl)benzoic acidNSC 3420112-[(2-aminoethyl)disulfanyl]benzoic acidCHEMBL3277078(2-aminoethyldithio)benzoic acidDTXSID00923381
Database identifiers
- CAS
1204-52-0、1204-53-1- PubChem CID
- 14560
- DTXSID
DTXSID00923381- ChEMBL
CHEMBL3277078
Properties
Computed structural properties
- XLogP
- -1.2
- Topological polar surface area
- 114 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 190
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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