ZXJ
概要
| 表記: | (9aM)-5,5-dimethyl-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylic acid |
| 組成式: | C15 H14 O2 S |
| 電荷: | 0 |
| 化学式量: | 258.335 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 | (9aM)-5,5-dimethyl-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 5,5-dimethyl-4~{H}-benzo[g][1]benzothiole-2-carboxylic acid |
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=C(O)c1cc2CC(C)(C)c3ccccc3c2s1 |
| InChI | InChI | 1.06 | InChI=1S/C15H14O2S/c1-15(2)8-9-7-12(14(16)17)18-13(9)10-5-3-4-6-11(10)15/h3-7H,8H2,1-2H3,(H,16,17) |
| InChIKey | InChI | 1.06 | PTOBLWZWMMBLGH-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)Cc2cc(sc2c3ccccc13)C(O)=O |
| SMILES | CACTVS | 3.385 | CC1(C)Cc2cc(sc2c3ccccc13)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1(Cc2cc(sc2-c3c1cccc3)C(=O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(Cc2cc(sc2-c3c1cccc3)C(=O)O)C |
