2-hydroxypropyl methanethiolsulfonate | 30388-01-3

• 分子结构分类: 有机化合物 - 有机硫化合物 - 磺酰类
• 英文名称: 2-hydroxypropyl methanethiolsulfonate
• 英文别名: 2-hydroxypropyl methanethiosulfonate；1-methylsulfonylsulfanylpropan-2-ol
• CAS: 30388-01-3
• 化学式: C₄H₁₀O₃S₂
• 分子量: 170.254
• InChiKey: CYRYBYQBGSMZMK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.2
• 重原子数：
  9
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  88
• 氢给体数：
  1
• 氢受体数：
  4

ADMET

毒理性

• 副作用

Dermatotoxin - 皮肤烧伤。

Dermatotoxin - Skin burns.

来源:Haz-Map, Information on Hazardous Chemicals and Occupational Diseases

反应信息

• 作为反应物：
  描述：

  2-hydroxypropyl methanethiolsulfonate 在 水 作用下， 生成 1,1'-二硫代二丙-2-醇 、 bis(2-hydroxyisopropyl) disulfide
  参考文献：
  名称：

  pH Dependent Hydrolysis of 2-Hydroxypropyl Methanethiolsulfonate

  摘要：

  The hydrolysis of 2-hydroxypropyl methanethiolsulfonate (HPMTS), an industrial water treatment microbicide, was investigated at 25 degrees C and at three pH values (pH 5, 7, and 9). Radiolabeled (C-14) HPMTS at a concentration of 100 mg/L was used to determine rate constants and to identify hydrolytic degradation products. The hydrolysis at all three pHs followed pseudo-first-order kinetics with rate constants of 5.8 x 10(-4), 7.6 x 10(-2), and 7.3 h(-1) at pH 5, 7, and 9, respectively. Two major radiolabeled hydrolytic degradation products were observed at all three pH values and were identified to be bis(2-hydroxyisopropyl)disulfide and bis(2-hydroxypropyl)disulfide by particle beam LC/MS. On the basis of the observed degradation products, a hydrolytic degradation pathway for HPMTS using propylene epoxide as a reactive intermediate was postulated.

  DOI：

  10.1021/jf950722n

文献信息

• pH Dependent Hydrolysis of 2-Hydroxypropyl Methanethiolsulfonate
  作者：John Mao、Carl F. Watson、Marjorie E. Dix

  DOI：10.1021/jf950722n

  日期：1996.1.1

  The hydrolysis of 2-hydroxypropyl methanethiolsulfonate (HPMTS), an industrial water treatment microbicide, was investigated at 25 degrees C and at three pH values (pH 5, 7, and 9). Radiolabeled (C-14) HPMTS at a concentration of 100 mg/L was used to determine rate constants and to identify hydrolytic degradation products. The hydrolysis at all three pHs followed pseudo-first-order kinetics with rate constants of 5.8 x 10(-4), 7.6 x 10(-2), and 7.3 h(-1) at pH 5, 7, and 9, respectively. Two major radiolabeled hydrolytic degradation products were observed at all three pH values and were identified to be bis(2-hydroxyisopropyl)disulfide and bis(2-hydroxypropyl)disulfide by particle beam LC/MS. On the basis of the observed degradation products, a hydrolytic degradation pathway for HPMTS using propylene epoxide as a reactive intermediate was postulated.