NXY
Summary
| Name: | 3-[(3,4-dichlorobenzyl)sulfanyl]thiophene-2-carboxylic acid |
| Formula: | C12 H8 Cl2 O2 S2 |
| Formal charge: | 0 |
| Formula weight: | 319.227 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[(3,4-dichlorobenzyl)sulfanyl]thiophene-2-carboxylic acid |
| OpenEye OEToolkits | 1.7.0 | 3-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c2sccc2SCc1cc(Cl)c(Cl)cc1 |
| SMILES_CANONICAL | CACTVS | 3.370 | OC(=O)c1sccc1SCc2ccc(Cl)c(Cl)c2 |
| SMILES | CACTVS | 3.370 | OC(=O)c1sccc1SCc2ccc(Cl)c(Cl)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc(c(cc1CSc2ccsc2C(=O)O)Cl)Cl |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(c(cc1CSc2ccsc2C(=O)O)Cl)Cl |
| InChI | InChI | 1.03 | InChI=1S/C12H8Cl2O2S2/c13-8-2-1-7(5-9(8)14)6-18-10-3-4-17-11(10)12(15)16/h1-5H,6H2,(H,15,16) |
| InChIKey | InChI | 1.03 | UCHDVTOVFHVWOS-UHFFFAOYSA-N |
