甲硫醇-d4 | 65871-23-0

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醇
• 中文名称: 甲硫醇-d4
• 中文别名: 甲硫醇-d₄；巯基甲烷-D4；甲硫醇-D4
• 英文名称: Deuteriothiomethanol-
• 英文别名: Tetradeuteriomethanthiol；methanethiol-d4；tetradeuterio-methanethiol；Methanethiol-d4；trideuterio(deuteriosulfanyl)methane
• CAS: 65871-23-0
• 化学式: CH₄S
• 分子量: 52.077
• InChiKey: LSDPWZHWYPCBBB-GUEYOVJQSA-N

物化性质

• 闪点：
  -18 °C

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  2
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  1
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  (η5-C5Me5)2Ta(CCH2)H 、 甲硫醇-d4 以 正戊烷 为溶剂， 生成 (η5-C5Me5)Ta(η2-SCD2)D
  参考文献：
  名称：

  Synthesis and characterization of thioaldehyde hydride derivatives of permethyltantalocene. Investigations of their equilibration with thiolates and the stereochemistry of alkyl migrations from sulfur to tantalum

  摘要：

  Permethyltantalocene thioaldehyde hydride complexes, Cp*2Ta(eta-2-S-CHR)H (Cp* = eta-5,-C5Me5; R = H, C6H5, CH2C6H5, CH2CMe3), have been prepared by treating precursors to [Cp*2Ta-R'] (e.g. Cp*2Ta(=C=CH2)H for R' = CH=CH2) with the appropriate thiol RCH2SH. Oxidative addition of the S-H bond leads to the unstable Ta(V) derivatives Cp*2Ta(R')(H)(SCH2R). Reductive elimination of R'H is facile, forming [Cp*2Ta-SCH2R], which subsequently undergoes beta-H elimination to yield the thioaldehyde hydrides Cp*2Ta(eta-2-S-CHR)H. The results of an X-ray structure determination for Cp*2Ta(eta-2-S-CHCH2C6H5) H are summarized. These permethyltantalocene thioaldehyde hydride complexes are shown to be in rapid equilibrium with the corresponding 16-electron thiolate species [Cp*2Ta-SCH2R] through a beta-H migratory insertion/elimination process. When they are heated, the permethyltantalocene thioaldehyde hydride complexes undergo rearrangement to the thermodynamically favored tautomer, the permethyltantalocene sulfido alkyl Cp*2Ta(=S)CH2R. An inverse kinetic deuterium isotope effect observed for Cp*2Ta(eta-2-S-CY2)Y (Y = H, D) (k(H)/k(D) = 0.72 (3) at 138-degrees-C) is indicative of a stepwise process involving fast preequilibrium of Cp*2Ta(eta-2-S-CY2)Y with [Cp*2Ta-SCY3] and rate-determining alpha-CY3 elimination to Cp*2Ta(=S)CY3. Derivatives of the permethyltantalocene phenylthioacetaldehyde hydride have been prepared from the erythro- and threo-phenethyl-d2 mercaptan, C6H5CHDCHDSH, to elucidate the mechanism of alkyl transfer. The migration has been found to proceed with greater-than-or-equal-to 85% retention of stereochemistry at carbon for the migrating phenethyl-d2 group. The sulfido methyl complex Cp*2Ta(=S)CH3 is hydrogenated under forcing conditions to yield methane and Cp*2Ta(=S)H, but this product resists final hydrogenation to Cp*2TaH3 and H2S.

  DOI：

  10.1021/om00042a036
• 作为产物：
  描述：

  羰基硫 、 甲烷-D4 生成 perdeuterated thioformaldehyde 、 甲硫醇-d4 、 alkaline earth salt of/the/ methylsulfuric acid
  参考文献：
  名称：

  含羰基硫的低温基质的光化学：硫原子与三卤化磷三氟化磷（PF3）和三氯化磷（PCl3）以及碳氢化合物甲烷，乙烯和乙炔的反应

  摘要：

  DOI：

  10.1021/j100261a034

文献信息

• Kinetics of the Reaction of SH and SD with NO₂
  作者：Scott C. Herndon、A. R. Ravishankara

  DOI：10.1021/jp053918r

  日期：2006.1.1

  and 2.6x10(-11) exp(285+/-20)/T(K)} cm3 molecule-1 s-1, respectively. SH(SD) radicals were generated by pulsed laser photolysis of H2S(D2S) or CH3SH and detected via pulsed laser-induced fluorescence. The laser-induced fluorescence excitation spectrum of SH was found to be contaminated by the presence of the SO radical. This contamination is suggested as a possible reason for differences among some

  在250和360 K之间测得NO2与SH和SD反应的速率常数分别为2.8 x 10（-11）exp （270 +/- 40）/ T（K）}和2.6x10（-11） exp （285 +/- 20）/ T（K）} cm3分子-1 s-1。SH（SD）自由基是由H2S（D2S）或CH3SH的脉冲激光光解产生的，并通过脉冲激光诱导的荧光进行检测。发现SH的激光诱导的荧光激发光谱被SO自由基的存在所污染。建议将该污染作为文献中某些报道的k1值之间差异的可能原因。当 大于100 pptv时，标题反应会影响SH自由基的大气寿命，但k1的修正值不会显着改变我们目前对大气中SH氧化的理解。
• Matrix isolation study of intermediates in the reaction of CrCl 2 O 2 with CH 3 SH and (CH 3 ) 2 S
  作者：Susan R. Anderson、Bruce S. Ault

  DOI：10.1016/s0022-2860(01)00969-3

  日期：2002.5

  and secondary intermediates in the reaction of CrCl 2 O 2 with CH 3 SH and (CH 3 ) 2 S have been characterized by matrix isolation infrared spectroscopy and density functional calculations. Twin jet codeposition of these reagents led to a series of infrared absorptions that are assigned to the 1:1 molecular complexes CH 3 SH·CrCl 2 O 2 and (CH 3 ) 2 S·CrCl 2 O 2 . The complexes were characterized by the

  摘要 CrCl 2 O 2 与CH 3 SH 和(CH 3 ) 2 S 反应的初始和次级中间体已经通过基质隔离红外光谱和密度泛函计算表征。这些试剂的双射流共沉积导致了一系列红外吸收，这些红外吸收分配给 1:1 的分子配合物 CH 3 SH·CrCl 2 O 2 和 (CH 3 ) 2 S·CrCl 2 O 2 。该配合物的特征在于 Cr O、Cr-Cl 和 S-H 拉伸模式的变化。用 λ > 300 nm 的光照射这些基质导致复合物的完全破坏，并且对于每个系统，许多新带的生长。对于 CH 3 SH/CrCl 2 O 2 系统，这些被归为 ClCr(O) 2 SCH 3 物质，以及因配合物被破坏而产生的 HCl。这些物种的鉴定得到了氘标记以及密度泛函计算的支持。在实验频率和计算频率之间观察到良好的一致性。对于 (CH 3 ) 2 S/CrCl 2 O 2 系统，光解产物带暂定为 CH 3 Cl