2,4-dimethyl-6-hydroxythiophenol | 25674-51-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯硫酚类
• 英文名称: 2,4-dimethyl-6-hydroxythiophenol
• 英文别名: 2-Idrossi-4,6-dimetil-tiofenolo；3,5-Dimethyl-2-sulfanylphenol
• CAS: 25674-51-5
• 化学式: C₈H₁₀OS
• 分子量: 154.233
• InChiKey: HXYHAGUFEBVTJK-UHFFFAOYSA-N

物化性质

• 熔点：
  39-40.5 °C
• 沸点：
  110-111 °C(Press: 20 Torr)
• 密度：
  1.159±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  21.2
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2,4-dimethyl-6-hydroxythiophenol 在 镍 氢气 、 potassium carbonate 、 间氯过氧苯甲酸 作用下， 以 氯仿 、 丙酮 为溶剂， 25.0 ℃ 、101.33 kPa 条件下， 反应 31.0h， 生成 2-(4-Aminophenyl)sulfonyl-3,5-dimethylphenol
  参考文献：
  名称：

  Quantitative structure-activity relationships in dihydropteroate synthase inhibition by multisubstituted sulfones. Design and synthesis of some new derivatives with improved potency

  摘要：

  On the bases of the linear correlation existing for a training set of homomultisubstituted 4-aminodiphenyl sulfones between the computed (INDO) electronic net charges of the SO2 group and the enzymic inhibition data on dihydropteroate synthase from Escherichia coli, seven new heteromultisubstituted derivatives were designed, synthesized, and tested for their inhibition potencies. These compounds were found to be from 5-11 times more effective than 4,4'-diaminodiphenyl sulfone. The implications of the results in the drug design and in the model for the enzyme-inhibitors interaction are discussed.

  DOI：

  10.1021/jm00130a028
• 作为产物：
  描述：

  2-氨基-3,5-二甲基苯酚 生成 2,4-dimethyl-6-hydroxythiophenol
  参考文献：
  名称：

  Cabiddu,S. et al., Gazzetta Chimica Italiana, 1969, vol. 99, p. 1095 - 1106

  摘要：

  DOI：

文献信息

• DE, BENEDETTI PIER G.;IAROSSI, DARIO;FOLLI, UGO;FRASSINETI, CHIARA;MENZIA+, J. MED. CHEM., 32,(1989) N0, C. 2396-2399
  作者：DE, BENEDETTI PIER G.、IAROSSI, DARIO、FOLLI, UGO、FRASSINETI, CHIARA、MENZIA+

  DOI：——

  日期：——
• Alkyl phenol-formaldehyde condensates as fuel and lubricating oil additives
  申请人：EXXON CHEMICAL PATENTS INC.

  公开号：EP0311452B1

  公开（公告）日：1993-03-24
• Alkyl phenol-sulphur condensates as fuel and lubricating oil additives
  申请人：EXXON CHEMICAL PATENTS INC.

  公开号：EP0311450B1

  公开（公告）日：1993-02-03
• METHOD OF PREPARING ALKYL PHENOL-FORMALDEHYDE CONDENSATES
  申请人：EXXON CHEMICAL PATENTS INC.

  公开号：EP0552283A1

  公开（公告）日：1993-07-28
• PROCESS FOR PREPARING ALKYL PHENOL-SULFUR CONDENSATE LUBRICATING OIL ADDITIVES (PT-790)
  申请人：EXXON CHEMICAL PATENTS INC.

  公开号：EP0592437B1

  公开（公告）日：1995-12-27