2-ethyl-2,4,5-trimethyl-2H-1,3-thiazine-6(3H)-thione | 16504-35-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑烷类
• 英文名称: 2-ethyl-2,4,5-trimethyl-2H-1,3-thiazine-6(3H)-thione
• 英文别名: 2-Ethyl-2,4,5-trimethyl-3,6-dihydro-2H-1,3-thiazin-6-thion；2-ethyl-2,4,5-trimethyl-2,3-dihydro-[1,3]thiazine-6-thione；2-ethyl-2,4,5-trimethyl-3H-1,3-thiazine-6-thione
• CAS: 16504-35-1
• 化学式: C₉H₁₅NS₂
• 分子量: 201.357
• InChiKey: DZRVHZMEDPTULR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.07
• 重原子数：
  12.0
• 可旋转键数：
  1.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  12.03
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  二硫化碳 、 丁酮 在 ammonium hydroxide 作用下， 生成 2-ethyl-2,4,5-trimethyl-2H-1,3-thiazine-6(3H)-thione
  参考文献：
  名称：

  Reaction of active methylene compounds with carbon disulfide in the presence of ammonia. II. Reaction of acetone and methyl ethyl ketone

  摘要：

  DOI：

  10.1021/jo01271a058

文献信息

• Synthesis, structural characterization, Hirshfeld surface and DFT calculations of 2-ethyl-2,4,5-trimethyl-2H-1,3-thiazine-6(3H)-thione
  作者：Claudia Castillo、Asiloé J. Mora、Marilia Guillén、Pilar Delgado-Niño、Cesar Araque、Edward Ávila、Ricardo R. Contreras、Gerzon E. Delgado

  DOI：10.1016/j.molstruc.2022.134640

  日期：2023.3

  conformation and, in addition, has a chiral center that indicates the presence of a racemic mixture. X-ray results were compared with DFTB (density-functional tight-binding) theoretical calculations in the solid state, confirming delocalization of electron density in the S1C1C2C3N1 segment of the ring that alters bond distances. The crystalline packing is stabilized by hydrogen bonds of the type N1–H1··S1