N-Butyl-2-methoxy-thiobenzamide | 68055-40-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: N-Butyl-2-methoxy-thiobenzamide
• 英文别名: N-butyl-2-methoxybenzenecarbothioamide
• CAS: 68055-40-3
• 化学式: C₁₂H₁₇NOS
• 分子量: 223.339
• InChiKey: ZHADODCAXKLRJA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  15
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  53.4
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  N-butyl-2-methoxybenzamide 在 diphosphorus pentasulfide 作用下， 以88%的产率得到N-Butyl-2-methoxy-thiobenzamide
  参考文献：
  名称：

  Ortho effects in organic molecules on electron impact: XI—the interestingortho effect of the methoxy group ino-methoxy aromatic thioamides

  摘要：

  AbstractIt has been noticed that the major part of the loss of ṠH from the molecular ion of most of the o‐methoxythioamides results from an ortho effect of the methoxy group. Comparison of the MIKE spectra of the [MSH]+ of 1‐(2‐methoxyphenylthioxomethyl)piperidine and 1‐(2‐methoxyphenylthioxomethyl)pyrrolidine with the MIKE spectra of [MSH]+ of the corresponding unsubstituted compounds, reported earlier, indicated two parallel pathways for the formation of [MSH]+ in the o‐methoxy compounds. In the first pathway, as has been noticed in thioamides in general, the loss of ṠH involves the migration of either the α‐hydrogen in the amine moiety or the hydrogen attached to nitrogen. In the second pathway, the migration of a hydrogen from the o‐methoxy group to the sulphur atom followed by ejection of SH from the molecular ion leads to a stable cyclized ion. Interesting secondary fragmentations as a consequence of this ortho effect have also been noticed.

  DOI：

  10.1002/oms.1210181003

文献信息

• MOREAU R. C.; LOISEAU P.; BERNARD J.; SEBASTEIN F.; LEROY R., EUR. J. MED. CHEM.-CHIM. THER., 1979, 14, NO 4, 317-320
  作者：MOREAU R. C.、 LOISEAU P.、 BERNARD J.、 SEBASTEIN F.、 LEROY R.

  DOI：——

  日期：——