| 103259-34-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 103259-34-3
• 化学式: C₂H₇OS
• 分子量: 85.0953
• InChiKey: HPJFLMPLUPGDSU-WFGJKAKNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.99
• 重原子数：
  4.0
• 可旋转键数：
  2.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  20.23
• 氢给体数：
  1.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  -23.1 ℃ 、13.33 kPa 条件下， 生成 二甲基硫-d6 、 alkaline earth salt of/the/ methylsulfuric acid
  参考文献：
  名称：

  A Mechanistic Study of the Reaction of OH with Dimethyl-d6 Sulfide. Direct Observation of Adduct Formation and the Kinetics of the Adduct Reaction with O2

  摘要：

  A pulsed laser photolysis-pulsed laser-induced fluorescence technique has been employed to study the detailed mechanism for the reaction of OH radicals with deuterated dimethyl sulfide [(CD3)(2)S, DMS-d(6)]. Equilibration of pulsed laser-generated OH with a (CD3)(2)S-OH adduct has been directly observed, thus confirming the existence of this controversial weakly bound species. Elementary rate coefficients for adduct formation and decomposition and, therefore, the equilibrium constant for OH + (CD3)(2)S <-> (CD3)(2)SOH have been determined as a function of temperature. From the temperature dependence of the equilibrium constant over the relatively narrow temperature range 250-267 K, a 258 K adduct bond strength of 13.0 +/- 3.3 kcal mol(-1) has been obtained (second law method). Alternatively, an entropy change calculated using standard statistical mechanical methods and ab initio theory (for determining the (CD3)(2)S and (CD3)(2)SOH structures) has been employed in conjunction with an experimental value for the equilibrium constant at a single temperature to obtain a 258 K adduct bond strength of 10.1. +/- 1.1 kcal mol(-1) (third law method). Experiments in the presence of O-2 confirm the previously reported dependence of the OH + DMS-d(6) rate coefficient on the O-2 partial pressure and are consistent with the previously proposed four-step mechanism involving hydrogen abstraction, addition of OH to the sulfur atom, and adduct decomposition in competition with an adduct + O-2 reaction [Hynes et al. J. Phys. Chem. 1986, 90, 4148]. The rate coefficient for the adduct + Oz reaction is found to be (8 +/- 3) x 10(-13) cm(3) molecule(-1) s(-1) independent of pressure (100-700 Torr of N-2) and temperature (250-300 K).

  DOI：

  10.1021/j100046a024
• 作为产物：
  描述：

  二甲基硫-d6 在 hydroxide 作用下， -23.1 ℃ 、13.33 kPa 条件下， 生成
  参考文献：
  名称：

  A Mechanistic Study of the Reaction of OH with Dimethyl-d6 Sulfide. Direct Observation of Adduct Formation and the Kinetics of the Adduct Reaction with O2

  摘要：

  A pulsed laser photolysis-pulsed laser-induced fluorescence technique has been employed to study the detailed mechanism for the reaction of OH radicals with deuterated dimethyl sulfide [(CD3)(2)S, DMS-d(6)]. Equilibration of pulsed laser-generated OH with a (CD3)(2)S-OH adduct has been directly observed, thus confirming the existence of this controversial weakly bound species. Elementary rate coefficients for adduct formation and decomposition and, therefore, the equilibrium constant for OH + (CD3)(2)S <-> (CD3)(2)SOH have been determined as a function of temperature. From the temperature dependence of the equilibrium constant over the relatively narrow temperature range 250-267 K, a 258 K adduct bond strength of 13.0 +/- 3.3 kcal mol(-1) has been obtained (second law method). Alternatively, an entropy change calculated using standard statistical mechanical methods and ab initio theory (for determining the (CD3)(2)S and (CD3)(2)SOH structures) has been employed in conjunction with an experimental value for the equilibrium constant at a single temperature to obtain a 258 K adduct bond strength of 10.1. +/- 1.1 kcal mol(-1) (third law method). Experiments in the presence of O-2 confirm the previously reported dependence of the OH + DMS-d(6) rate coefficient on the O-2 partial pressure and are consistent with the previously proposed four-step mechanism involving hydrogen abstraction, addition of OH to the sulfur atom, and adduct decomposition in competition with an adduct + O-2 reaction [Hynes et al. J. Phys. Chem. 1986, 90, 4148]. The rate coefficient for the adduct + Oz reaction is found to be (8 +/- 3) x 10(-13) cm(3) molecule(-1) s(-1) independent of pressure (100-700 Torr of N-2) and temperature (250-300 K).

  DOI：

  10.1021/j100046a024