JL1
Summary
| Name: | 2-[(4-methylphenyl)sulfanyl]pyridine-3-carboxylic acid |
| Formula: | C13 H11 N O2 S |
| Formal charge: | 0 |
| Formula weight: | 245.297 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(4-methylphenyl)sulfanyl]pyridine-3-carboxylic acid |
| OpenEye OEToolkits | 2.0.6 | 2-(4-methylphenyl)sulfanylpyridine-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2cnc(Sc1ccc(cc1)C)c(C(=O)O)c2 |
| InChI | InChI | 1.03 | InChI=1S/C13H11NO2S/c1-9-4-6-10(7-5-9)17-12-11(13(15)16)3-2-8-14-12/h2-8H,1H3,(H,15,16) |
| InChIKey | InChI | 1.03 | VEZNUKVMXCLWMM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(Sc2ncccc2C(O)=O)cc1 |
| SMILES | CACTVS | 3.385 | Cc1ccc(Sc2ncccc2C(O)=O)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1ccc(cc1)Sc2c(cccn2)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1ccc(cc1)Sc2c(cccn2)C(=O)O |
