I8J
概要
| 表記: | 5-fluoro-1-(1-methylcyclopropane-1-sulfonyl)-1,2,3,6-tetrahydropyridine |
| 組成式: | C9 H14 F N O2 S |
| 電荷: | 0 |
| 化学式量: | 219.276 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 5-fluoro-1-(1-methylcyclopropane-1-sulfonyl)-1,2,3,6-tetrahydropyridine |
| OpenEye OEToolkits | 2.0.7 | 5-fluoranyl-1-(1-methylcyclopropyl)sulfonyl-3,6-dihydro-2~{H}-pyridine |
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 | 12.01 | FC=1CN(CCC=1)S(=O)(=O)C1(C)CC1 |
| InChI | InChI | 1.03 | InChI=1S/C9H14FNO2S/c1-9(4-5-9)14(12,13)11-6-2-3-8(10)7-11/h3H,2,4-7H2,1H3 |
| InChIKey | InChI | 1.03 | USHLSOPQTSXCNW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(CC1)[S](=O)(=O)N2CCC=C(F)C2 |
| SMILES | CACTVS | 3.385 | CC1(CC1)[S](=O)(=O)N2CCC=C(F)C2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1(CC1)S(=O)(=O)N2CCC=C(C2)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CC1)S(=O)(=O)N2CCC=C(C2)F |
