Basic information
- CAS
81251-80-1- Standard SMILES
O=C(O)CSCC(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O- InChIKey
BJHCIIGBNBTLBY-UHFFFAOYSA-N- Molecular formula
- C11H11N3O8S
- Average molar mass
- 345.29 g/mol
- Monoisotopic mass
- 345.02668549
Names & identifiers
- Preferred name
- s-(Carboxymethyl)-n-(2,4-dinitrophenyl)cysteine
- IUPAC
- 3-(carboxymethylsulfanyl)-2-(2,4-dinitroanilino)propanoic acid
Names & synonyms
81251-80-1s-(carboxymethyl)-n-(2,4-dinitrophenyl)cysteineNSC118115DTXSID10297787NSC-118115
Database identifiers
- CAS
81251-80-1- PubChem CID
- 273129
- DTXSID
DTXSID10297787
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 204 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 7
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 477
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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