178
概要
表記: | 4-(4-HYDROXY-3-ISOPROPYLPHENYLTHIO)-2-ISOPROPYLPHENOL |
組成式: | C18 H22 O2 S |
電荷: | 0 |
化学式量: | 302.431 Da |
分子種別: | NON-POLYMER |
化合物名
プログラム | バージョン | 表記 |
ACDLabs | 10.04 | 4,4'-sulfanediylbis[2-(1-methylethyl)phenol] |
OpenEye OEToolkits | 1.5.0 | 4-(4-hydroxy-3-propan-2-yl-phenyl)sulfanyl-2-propan-2-yl-phenol |
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 | 10.04 | S(c1ccc(O)c(c1)C(C)C)c2cc(c(O)cc2)C(C)C |
SMILES_CANONICAL | CACTVS | 3.341 | CC(C)c1cc(Sc2ccc(O)c(c2)C(C)C)ccc1O |
SMILES | CACTVS | 3.341 | CC(C)c1cc(Sc2ccc(O)c(c2)C(C)C)ccc1O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)c1cc(ccc1O)Sc2ccc(c(c2)C(C)C)O |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)c1cc(ccc1O)Sc2ccc(c(c2)C(C)C)O |
InChI | InChI | 1.03 | InChI=1S/C18H22O2S/c1-11(2)15-9-13(5-7-17(15)19)21-14-6-8-18(20)16(10-14)12(3)4/h5-12,19-20H,1-4H3 |
InChIKey | InChI | 1.03 | NEMLLZAROZVCCE-UHFFFAOYSA-N |