ZJ4
Summary
| Name: | 5-(2,6-dimethylphenyl)thiophene-2-carboxylic acid |
| Formula: | C13 H12 O2 S |
| Formal charge: | 0 |
| Formula weight: | 232.298 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-(2,6-dimethylphenyl)thiophene-2-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 5-(2,6-dimethylphenyl)thiophene-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC(=O)c1ccc(s1)c1c(C)cccc1C |
| InChI | InChI | 1.03 | InChI=1S/C13H12O2S/c1-8-4-3-5-9(2)12(8)10-6-7-11(16-10)13(14)15/h3-7H,1-2H3,(H,14,15) |
| InChIKey | InChI | 1.03 | OIKZRFRQYNLPMK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cccc(C)c1c2sc(cc2)C(O)=O |
| SMILES | CACTVS | 3.385 | Cc1cccc(C)c1c2sc(cc2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cccc(c1c2ccc(s2)C(=O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cccc(c1c2ccc(s2)C(=O)O)C |
