trans-e-methylthiocaran-4-one | 130632-92-7

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: trans-e-methylthiocaran-4-one
• 英文别名: (1S,4R,6R)-4,7,7-trimethyl-4-methylsulfanylbicyclo[4.1.0]heptan-3-one
• CAS: 130632-92-7
• 化学式: C₁₁H₁₈OS
• 分子量: 198.329
• InChiKey: SMSUUKNOTGTSBS-VAOFZXAKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.74
• 重原子数：
  13.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.91
• 拓扑面积：
  17.07
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  氯硫基甲烷 、 4,7,7-三甲基二环[4.1.0]庚烷-3-酮 以 四氯化碳 为溶剂， 以3.5 g的产率得到trans-e-methylthiocaran-4-one
  参考文献：
  名称：

  Conformational investigation of ?-methylthio-substituted acetone, cyclohexanone, and caran-4-one

  摘要：

  Trans-3-methylthiocaran-4-one was synthesized. Its structure was established by x-ray structural analysis. The dipole moment was determined. The molar Kerr constants were measured, and the dipole moments were determined, for alpha-methylthioacetone and alpha-methylthiocyclohexanone. It was found that the low-polar gauche conformer at the C-S bond is realized in all cases for the acstate at the C-C(O) bond in the methylthiocarbonyl fragment.

  DOI：

  10.1007/bf00957850

文献信息

• KAZAKOVA, EH. X.;DAVLETSHINA, G. G.;VERESHCHAGIN, A. I.;KATAEVA, O. N.;LI+, IZV. AN CCCP. CEP. XIM.,(1990) N, S. 1563-1569
  作者：KAZAKOVA, EH. X.、DAVLETSHINA, G. G.、VERESHCHAGIN, A. I.、KATAEVA, O. N.、LI+

  DOI：——

  日期：——