A1J1G
Summary
| Name: | 2-(2-phenylethylsulfanyl)pyridine-3-carboxylic acid |
| Formula: | C14 H13 N O2 S |
| Formal charge: | 0 |
| Formula weight: | 259.324 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-(2-phenylethylsulfanyl)pyridine-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C14H13NO2S/c16-14(17)12-7-4-9-15-13(12)18-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2,(H,16,17) |
| InChIKey | InChI | 1.06 | UZERZZRWECLIKE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1cccnc1SCCc2ccccc2 |
| SMILES | CACTVS | 3.385 | OC(=O)c1cccnc1SCCc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CCSc2c(cccn2)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CCSc2c(cccn2)C(=O)O |
