HuagongsheHuagongshe Chemistry Print Report · For research reference only
2-Amino-3-benzylsulfanylpropanoic acid
S-Benzyl-DL-cysteine · 2-Amino-3-benzylsulfanyl-propionic acid · 2-Amino-3-(benzylsulfanyl)propanoic acid
Identifiers & Physical Properties
| CAS No. | 16597-46-9 |
|---|---|
| Molecular formula | C10H13NO2S |
| Average molar mass | 211.28 g/mol |
| Monoisotopic mass | 211.06669966 g/mol |
| SMILES | NC(CSCc1ccccc1)C(=O)O |
| InChIKey | GHBAYRBVXCRIHT-UHFFFAOYSA-N |
| PubChem CID | 220175 |
| ChEMBL | CHEMBL2009858 |
| DTXSID | DTXSID901358093 |
Chemical & Physical Properties
| XLogP | -1.2 |
|---|---|
| Topological polar surface area | 88.6 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 5 |
| Heavy atoms | 14 |
| Formal charge | 0 |
| Complexity | 181 |
| Melting point | 155-156 °C |
| Boiling point | 379.2±42.0 °C(Predicted) |
| Density | 1.258±0.06 g/cm3(Predicted) |
| pKa (acidity coefficient) | 2.10±0.10(Predicted) |