2,4,4-Trimethyl-3-hexanethione | 205485-83-2

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫代羰基化合物
• 英文名称: 2,4,4-Trimethyl-3-hexanethione
• 英文别名: 2,4,4-Trimethylhexane-3-thione
• CAS: 205485-83-2
• 化学式: C₉H₁₈S
• 分子量: 158.308
• InChiKey: NNKCTRKPTVFMQA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  10
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.89
• 拓扑面积：
  32.1
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  2,4,4-Trimethyl-3-hexanethione 以 正戊烷 为溶剂， 生成 2,4,4-Trimethyl-hexane-3-thiol 、 2,2,3-Trimethyl-1-isopropyl-1-cyclopropylthiol
  参考文献：
  名称：

  Photochemistry of Aliphatic Thioketones in the Gas Phase

  摘要：

  The solution and gas-phase photophysical and photochemical properties of a series of bicyclic and alicyclic thioketones (apothiocamphor (1), thiocamphor (2), thiofenchone (3), endo-5,6-trimethylene-2-norborneanthione (4), 3,3-diethylbicyclo[3.2.1]octane-2-thione (5), 2,2-diethyl-5,5-dimethylcyclopentanethione (6), 2-ethyl-2,6,6-trimethylcyclohexanethione (7), and 2,4,4-trimethyl-3-hexanethione (8)) are reported. Photolysis in solution typically gives rise to products arising from insertion into beta, gamma, and, in one case (4), delta carbons to form cyclic thiols. This chemistry is analogous to that observed in earlier studies. Novel photochemistry is found in the gas phase where Norrish type II products are also isolated from several substrates (1, 2, 5, 6, and 7). The effect of the quencher gas, butane, on both the spectral and photochemical properties of 2 in the gas phase provide evidence to support the proposal that che Norrish type II chemistry arises from initially populated vibrationally excited levels of S-2.

  DOI：

  10.1021/jp973360q
• 作为产物：
  描述：

  2,4-二甲基-3-己酮 在 diboron trisulfide 、 potassium tert-butylate 作用下， 以 叔丁醇 为溶剂， 反应 2.5h， 生成 2,4,4-Trimethyl-3-hexanethione
  参考文献：
  名称：

  Photochemistry of Aliphatic Thioketones in the Gas Phase

  摘要：

  The solution and gas-phase photophysical and photochemical properties of a series of bicyclic and alicyclic thioketones (apothiocamphor (1), thiocamphor (2), thiofenchone (3), endo-5,6-trimethylene-2-norborneanthione (4), 3,3-diethylbicyclo[3.2.1]octane-2-thione (5), 2,2-diethyl-5,5-dimethylcyclopentanethione (6), 2-ethyl-2,6,6-trimethylcyclohexanethione (7), and 2,4,4-trimethyl-3-hexanethione (8)) are reported. Photolysis in solution typically gives rise to products arising from insertion into beta, gamma, and, in one case (4), delta carbons to form cyclic thiols. This chemistry is analogous to that observed in earlier studies. Novel photochemistry is found in the gas phase where Norrish type II products are also isolated from several substrates (1, 2, 5, 6, and 7). The effect of the quencher gas, butane, on both the spectral and photochemical properties of 2 in the gas phase provide evidence to support the proposal that che Norrish type II chemistry arises from initially populated vibrationally excited levels of S-2.

  DOI：

  10.1021/jp973360q