TLE
概要
| 表記: | (5R)-3-ethyl-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one |
| 組成式: | C12 H16 O2 S |
| 電荷: | 0 |
| 化学式量: | 224.319 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 | (5R)-3-ethyl-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one |
| OpenEye OEToolkits | 1.7.6 | (5R)-3-ethyl-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-4-oxidanyl-thiophen-2-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 | 12.01 | O=C1SC(/C=C(/C=C)C)(C(O)=C1CC)C |
| InChI | InChI | 1.03 | InChI=1S/C12H16O2S/c1-5-8(3)7-12(4)10(13)9(6-2)11(14)15-12/h5,7,13H,1,6H2,2-4H3/b8-7+/t12-/m1/s1 |
| InChIKey | InChI | 1.03 | JXKINNHBIPAUJR-ABZNLYFFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC1=C(O)[C@](C)(SC1=O)/C=C(C)/C=C |
| SMILES | CACTVS | 3.385 | CCC1=C(O)[C](C)(SC1=O)C=C(C)C=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCC1=C([C@@](SC1=O)(C)/C=C(\C)/C=C)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC1=C(C(SC1=O)(C)C=C(C)C=C)O |
