二甲基-¹³C₂二硫 | 1173019-13-0

• 分子结构分类: 有机化合物 - 有机硫化合物 - 有机二硫化物
• 中文名称: 二甲基-¹³C₂二硫
• 英文名称: [(~13~C)Methyldisulfanyl](~13~C)methane
• 英文别名: ((113C)methyldisulfanyl)(113C)methane
• CAS: 1173019-13-0
• 化学式: C₂H₆S₂
• 分子量: 96.1796
• InChiKey: WQOXQRCZOLPYPM-ZDOIIHCHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  4
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  50.6
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  O-ethyl S-¹³C-methyl phenylphosphonothioate 在 3-吗啉丙磺酸 、 sodium molybdate 、 水 作用下， 以 重水 为溶剂， 反应 18.0h， 生成 ethyl hydrogen phenylphosphonate 、 二甲基-¹³C₂二硫 、 巯基甲烷-13C
  参考文献：
  名称：

  Novel application of simple molybdates: Catalytic hydrolysis of an organophosphate neurotoxin under mild aqueous conditions

  摘要：

  A novel protocol for hydrolyzing phosphonothioate neurotoxins has been developed that uses a readily available, inexpensive and non-toxic molybdate (MoO42). The target organophosphate is O,S-diethylphenyl phosphonothioate (1), a model compound that has served as an analog of the chemical warfare agent VX. Molybdate-mediated hydrolysis of 1 proceeds at room temperature (pH similar to 7.5) and yields a relatively safe phosphonate product through P-S specific scission. This is the first report of utilizing the molybdate, MoO42 , to degrade an organophosphate neurotoxin with turnover. A Delta S-double dagger of 81.5 J/mol.K (-19.5 cal/mol.K) indicates a bimolecular process, and O-18-labeling studies show no oxygen exchange of 1 throughout the hydrolysis by MoO42 (aq). We hypothesize primarily the monomeric molybdate is the active species at pH 7.5 where a S(N)2(P) mechanism takes place. Density functional theory methods suggest the molybdate oxoanion serves as the nucleophile to attack phosphonothioate 1 to form a molybdate-phosphonate anhydride that subsequently hydrolyzes to the starting molybdate and phenylethyl phosphonate. (C) 2017 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2017.05.007