R1B
概要
| 表記: | S-[(1-oxyl-2,2,4,5,5-pentamethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate |
| 組成式: | C11 H20 N O3 S2 |
| 電荷: | 0 |
| 化学式量: | 278.411 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 | S-[(1-hydroxy-2,2,4,5,5-pentamethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate |
| OpenEye OEToolkits | 1.7.6 | 1-$l^{1}-oxidanyl-2,2,3,5,5-pentamethyl-4-(methylsulfonylsulfanylmethyl)pyrrole |
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 | ON1C(C(=C(CSS(=O)(=O)C)C1(C)C)C)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C11H21NO3S2/c1-8-9(7-16-17(6,14)15)11(4,5)12(13)10(8,2)3/h13H,7H2,1-6H3 |
| InChIKey | InChI | 1.03 | MMNQHAFLTLSLNX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC1=C(CS[S](C)(=O)=O)C(C)(C)N([O])C1(C)C |
| SMILES | CACTVS | 3.370 | CC1=C(CS[S](C)(=O)=O)C(C)(C)N([O])C1(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1=C(C(N(C1(C)C)[O])(C)C)CSS(=O)(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1=C(C(N(C1(C)C)[O])(C)C)CSS(=O)(=O)C |
