A1CPT
Summary
| Name: | ({2-oxo-2-[4-(trifluoromethyl)anilino]ethyl}sulfanyl)acetic acid |
| Formula: | C11 H10 F3 N O3 S |
| Formal charge: | 0 |
| Formula weight: | 293.262 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | ({2-oxo-2-[4-(trifluoromethyl)anilino]ethyl}sulfanyl)acetic acid |
| OpenEye OEToolkits | 3.1.0.0 | 2-[2-oxidanylidene-2-[[4-(trifluoromethyl)phenyl]amino]ethyl]sulfanylethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(Nc1ccc(cc1)C(F)(F)F)CSCC(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C11H10F3NO3S/c12-11(13,14)7-1-3-8(4-2-7)15-9(16)5-19-6-10(17)18/h1-4H,5-6H2,(H,15,16)(H,17,18) |
| InChIKey | InChI | 1.06 | DDWNXOMTWKGOOY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CSCC(=O)Nc1ccc(cc1)C(F)(F)F |
| SMILES | CACTVS | 3.385 | OC(=O)CSCC(=O)Nc1ccc(cc1)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc(ccc1C(F)(F)F)NC(=O)CSCC(=O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(ccc1C(F)(F)F)NC(=O)CSCC(=O)O |
