61L
Summary
| Name: | 4-methyl-2-{[2-methyl-6-(methylsulfanyl)phenyl]amino}benzoic acid |
| Formula: | C16 H17 N O2 S |
| Formal charge: | 0 |
| Formula weight: | 287.377 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-methyl-2-{[2-methyl-6-(methylsulfanyl)phenyl]amino}benzoic acid |
| OpenEye OEToolkits | 1.9.2 | 4-methyl-2-[(2-methyl-6-methylsulfanyl-phenyl)amino]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1ccc(C)c(c1SC)Nc2c(C(=O)O)ccc(c2)C |
| InChI | InChI | 1.03 | InChI=1S/C16H17NO2S/c1-10-7-8-12(16(18)19)13(9-10)17-15-11(2)5-4-6-14(15)20-3/h4-9,17H,1-3H3,(H,18,19) |
| InChIKey | InChI | 1.03 | WXFNVVGSUPMXIF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CSc1cccc(C)c1Nc2cc(C)ccc2C(O)=O |
| SMILES | CACTVS | 3.385 | CSc1cccc(C)c1Nc2cc(C)ccc2C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1ccc(c(c1)Nc2c(cccc2SC)C)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1ccc(c(c1)Nc2c(cccc2SC)C)C(=O)O |
