QJA
概要
| 表記: | 1-[(7S)-7-(thiophen-2-yl)-6,7-dihydro-1,4-thiazepin-4(5H)-yl]ethan-1-one |
| 組成式: | C11 H13 N O S2 |
| 電荷: | 0 |
| 化学式量: | 239.357 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 | 1-[(7S)-7-(thiophen-2-yl)-6,7-dihydro-1,4-thiazepin-4(5H)-yl]ethan-1-one |
| OpenEye OEToolkits | 2.0.7 | 1-[(7~{S})-7-thiophen-2-yl-6,7-dihydro-5~{H}-1,4-thiazepin-4-yl]ethanone |
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 | CC(N1C=CSC(CC1)c2sccc2)=O |
| InChI | InChI | 1.03 | InChI=1S/C11H13NOS2/c1-9(13)12-5-4-11(15-8-6-12)10-3-2-7-14-10/h2-3,6-8,11H,4-5H2,1H3/t11-/m0/s1 |
| InChIKey | InChI | 1.03 | HQSICPPXMQFZST-NSHDSACASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N1CC[C@H](SC=C1)c2sccc2 |
| SMILES | CACTVS | 3.385 | CC(=O)N1CC[CH](SC=C1)c2sccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N1CC[C@H](SC=C1)c2cccs2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)N1CCC(SC=C1)c2cccs2 |
