U4K
Summary
| Name: | 2-isoquinolin-1-ylsulfanylethanoic acid |
| Synonyms: | (Isoquinolin-1-ylsulfanyl)-acetic acid 2-(Isoquinolin-1-ylthio)acetic acid |
| Formula: | C11 H9 N O2 S |
| Formal charge: | 0 |
| Formula weight: | 219.26 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-isoquinolin-1-ylsulfanylethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C11H9NO2S/c13-10(14)7-15-11-9-4-2-1-3-8(9)5-6-12-11/h1-6H,7H2,(H,13,14) |
| InChIKey | InChI | 1.03 | PISYQRRSPUEVQL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CSc1nccc2ccccc12 |
| SMILES | CACTVS | 3.385 | OC(=O)CSc1nccc2ccccc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)ccnc2SCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)ccnc2SCC(=O)O |
