3-methyl-(2-thiomethylethyl)isothiazole | 186649-65-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-methyl-(2-thiomethylethyl)isothiazole
• 英文别名: 3-Methyl-5-(2-methylsulfanylethyl)-1,2-thiazole
• CAS: 186649-65-0
• 化学式: C₇H₁₁NS₂
• 分子量: 173.303
• InChiKey: QFCCVDYBNOGTLG-UHFFFAOYSA-N

物化性质

• 沸点：
  203.2±32.0 °C(Predicted)
• 密度：
  1.142±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  10
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  66.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  silver trifluoromethanesulfonate 、 3-methyl-(2-thiomethylethyl)isothiazole 以 乙醚 为溶剂， 以97%的产率得到[3-methyl-5-(2-thiomethylethyl)isothiazole]silver(I), trifluoromethanesulfonate, dimer
  参考文献：
  名称：

  Dimeric Silver(I) Complexes of Some Isothiazole‐Based Ligands

  摘要：

  AbstractA series of isothiazole‐based potential ligands bearing substituents with additional donor sites in the 5‐position of the heterocycle was synthesized [3‐Me‐5‐R‐C3HNS; R = CHN(CH2)2py (1), CHNCH2py (2), CH2N(CH2CH2NEt2)2 (4), (CH2)2SMe (5)]. Upon reaction with AgO3SCF3 they formed complexes [(1)AgOSO2CF3]2 (6), [(2)AgOSO2CF3]2 (7), [(4)Ag]2+2(O3SCF−3)2 (8) and [(5)AgOSO2CF3]2 (9), respectively. 6, 8 and 9 were shown by X‐ray structural analyses to consist of dimeric units L2Ag2+2, either discrete (8), coordinated by terminal CF3SO−3 units (6). In 8 and 9 the isothiazole moiety is bonded to the metal center via the ring‐N. The coordination potential of the isothiazole heterocycle is discussed.

  DOI：

  10.1002/cber.19971300115
• 作为产物：
  描述：

  氯甲基甲硫醚 、 3,5-dimethylisothiazole 在 lithium diisopropyl amide 作用下， 以 四氢呋喃 为溶剂， 以54%的产率得到3-methyl-(2-thiomethylethyl)isothiazole
  参考文献：
  名称：

  Dimeric Silver(I) Complexes of Some Isothiazole‐Based Ligands

  摘要：

  AbstractA series of isothiazole‐based potential ligands bearing substituents with additional donor sites in the 5‐position of the heterocycle was synthesized [3‐Me‐5‐R‐C3HNS; R = CHN(CH2)2py (1), CHNCH2py (2), CH2N(CH2CH2NEt2)2 (4), (CH2)2SMe (5)]. Upon reaction with AgO3SCF3 they formed complexes [(1)AgOSO2CF3]2 (6), [(2)AgOSO2CF3]2 (7), [(4)Ag]2+2(O3SCF−3)2 (8) and [(5)AgOSO2CF3]2 (9), respectively. 6, 8 and 9 were shown by X‐ray structural analyses to consist of dimeric units L2Ag2+2, either discrete (8), coordinated by terminal CF3SO−3 units (6). In 8 and 9 the isothiazole moiety is bonded to the metal center via the ring‐N. The coordination potential of the isothiazole heterocycle is discussed.

  DOI：

  10.1002/cber.19971300115