STF
概要
| 表記: | (5R)-2-SULFANYL-5-[4-(TRIFLUOROMETHYL)BENZYL]-1,3-THIAZOL-4-ONE |
| 組成式: | C11 H8 F3 N O S2 |
| 電荷: | 0 |
| 化学式量: | 291.313 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | (5R)-2-sulfanyl-5-[4-(trifluoromethyl)benzyl]-1,3-thiazol-4(5H)-one |
| OpenEye OEToolkits | 1.5.0 | (5R)-2-sulfanyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-one |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 10.04 | O=C1N=C(S)SC1Cc2ccc(cc2)C(F)(F)F |
| SMILES_CANONICAL | CACTVS | 3.341 | FC(F)(F)c1ccc(C[C@H]2SC(=NC2=O)S)cc1 |
| SMILES | CACTVS | 3.341 | FC(F)(F)c1ccc(C[CH]2SC(=NC2=O)S)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C[C@@H]2C(=O)N=C(S2)S)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CC2C(=O)N=C(S2)S)C(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C11H8F3NOS2/c12-11(13,14)7-3-1-6(2-4-7)5-8-9(16)15-10(17)18-8/h1-4,8H,5H2,(H,15,16,17)/t8-/m1/s1 |
| InChIKey | InChI | 1.03 | HBYVUUWMCCSRBI-MRVPVSSYSA-N |
