NX1
Summary
| Name: | 3-[(3-bromo-4-chlorobenzyl)sulfanyl]thiophene-2-carboxylic acid |
| Formula: | C12 H8 Br Cl O2 S2 |
| Formal charge: | 0 |
| Formula weight: | 363.678 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[(3-bromo-4-chlorobenzyl)sulfanyl]thiophene-2-carboxylic acid |
| OpenEye OEToolkits | 1.7.0 | 3-[(3-bromo-4-chloro-phenyl)methylsulfanyl]thiophene-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c2sccc2SCc1cc(Br)c(Cl)cc1 |
| SMILES_CANONICAL | CACTVS | 3.370 | OC(=O)c1sccc1SCc2ccc(Cl)c(Br)c2 |
| SMILES | CACTVS | 3.370 | OC(=O)c1sccc1SCc2ccc(Cl)c(Br)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc(c(cc1CSc2ccsc2C(=O)O)Br)Cl |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(c(cc1CSc2ccsc2C(=O)O)Br)Cl |
| InChI | InChI | 1.03 | InChI=1S/C12H8BrClO2S2/c13-8-5-7(1-2-9(8)14)6-18-10-3-4-17-11(10)12(15)16/h1-5H,6H2,(H,15,16) |
| InChIKey | InChI | 1.03 | IRIFYVKSSQVSCC-UHFFFAOYSA-N |
