O2Y
Summary
| Name: | 3-[(carboxymethyl)sulfanyl]pyridine-2-carboxylic acid |
| Synonyms: | 3-(carboxymethylthio)picolinic acid |
| Formula: | C8 H7 N O4 S |
| Formal charge: | 0 |
| Formula weight: | 213.21 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[(carboxymethyl)sulfanyl]pyridine-2-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 3-(2-hydroxy-2-oxoethylsulfanyl)pyridine-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(CSc1c(nccc1)C(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C8H7NO4S/c10-6(11)4-14-5-2-1-3-9-7(5)8(12)13/h1-3H,4H2,(H,10,11)(H,12,13) |
| InChIKey | InChI | 1.03 | LQCDNBQBBOQQIK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CSc1cccnc1C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)CSc1cccnc1C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(nc1)C(=O)O)SCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(nc1)C(=O)O)SCC(=O)O |
