XYN
Summary
Name: | 3-[(carboxymethyl)sulfanyl]-2-oxopropanoic acid |
Synonyms: | 3-(carboxymethylthio)-2-oxopropanoic acid |
Formula: | C5 H6 O5 S |
Formal charge: | 0 |
Formula weight: | 178.163 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 1.6.1 | 3-(carboxymethylsulfanyl)-2-oxo-propanoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES_CANONICAL | CACTVS | 3.352 | OC(=O)CSCC(=O)C(O)=O |
SMILES | CACTVS | 3.352 | OC(=O)CSCC(=O)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C(C(=O)C(=O)O)SCC(=O)O |
SMILES | OpenEye OEToolkits | 1.7.0 | C(C(=O)C(=O)O)SCC(=O)O |
InChI | InChI | 1.03 | InChI=1S/C5H6O5S/c6-3(5(9)10)1-11-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) |
InChIKey | InChI | 1.03 | FDUKYMHTXNDQPD-UHFFFAOYSA-N |