3-(4-methylphenylthio)butanoic acid | 1080-08-6

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 3-(4-methylphenylthio)butanoic acid
• 英文别名: 3-(p-Tolylmercapto)butancarbonsaeure；β-(p-Tolylthio)-buttersaeure；3-p-tolylsulfanyl-butyric acid；β-p-Tolylmercapto-buttersaeure；3-p-Tolylmercapto-buttersaeure；3-[(4-Methylphenyl)thio]butanoic acid；3-(4-methylphenyl)sulfanylbutanoic acid
• CAS: 1080-08-6
• 化学式: C₁₁H₁₄O₂S
• 分子量: 210.297
• InChiKey: SRSKYEWWCDTDEL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  62.6
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-(4-methylphenylthio)butanoic acid 在 硫酸 作用下， 生成 2,6-dimethyl-1-thiochroman-4-one
  参考文献：
  名称：

  Krollpfeiffer et al., Chemische Berichte, 1925, vol. 58, p. 1670

  摘要：

  DOI：
• 作为产物：
  描述：

  3-氯-正丁酸 、 4-甲苯硫酚 在 sodium hydroxide 作用下， 生成 3-(4-methylphenylthio)butanoic acid
  参考文献：
  名称：

  Krollpfeiffer et al., Chemische Berichte, 1925, vol. 58, p. 1670

  摘要：

  DOI：

文献信息

• Direct aromatic tert-butylation during the synthesis of thiochroman-4-ones
  作者：Stephen E. Clayton、Christopher D. Gabbutt、John D. Hepworth、B.Mark Heron

  DOI：10.1016/s0040-4020(01)80335-5

  日期：1993.1

  The synthesis of thiochroman-4-ones from thiophenols and 3-methylbut-2-enoic acid effected by methane sulphonic acid is accompanied by tert-butylation of the aromatic ring. 3-Arylthiobutanoic acids, available using beta-butyrolactone, are efficiently cyclised in the same manner.
• A structure–taste study of arylsulfonyl(cyclo)alkanecarboxylic acids
  作者：Violetta Lysiak、Aleksander Ratajczak、Agnieszka Mencel、Krystyna Jarzembek、Jaroslaw Polanski

  DOI：10.1016/j.bmc.2004.10.056

  日期：2005.2

  A number of sweeteners contain a sulfonyl group. In our current search for new glucophores several new compounds 14 containing such group were obtained. A series of novel 1-phenylsulfonylcyklohexanecarboxylic acids and 2-arylsulfonylalkanecarboxylic acids was obtained and evaluated for their sweet taste quality. It has been found that methyl substituents are of the key importance for the activity of these compounds. (C) 2004 Elsevier Ltd. All rights reserved.