[(η6-C6Me6)Ru(η3-S(CH2)2NH(CH2)2SCH2CH=CH2)](PF6) | 823807-81-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: [(η6-C6Me6)Ru(η3-S(CH2)2NH(CH2)2SCH2CH=CH2)](PF6)
• 英文别名: 1,2,3,4,5,6-hexamethylbenzene;2-(2-prop-2-enylsulfanylethylamino)ethanethiolate;ruthenium(2+);hexafluorophosphate
• CAS: 823807-81-4
• 化学式: C₁₉H₃₂NRuS₂*F₆P
• 分子量: 584.636
• InChiKey: WKDVXKAUBRVPSO-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  7.96
• 重原子数：
  30
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  38.3
• 氢给体数：
  1
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  [(η6-C6Me6)Ru(η3-S(CH2)2NH(CH2)2SCH2CH=CH2)](PF6) 在 potassium hydroxide 作用下， 以 乙腈 为溶剂， 以76%的产率得到[Ru(η6:η3-C6Me5CH2CH(Me)CH2S(CH2)2NH(CH2)2S)](PF6)
  参考文献：
  名称：

  Syntheses and Single-Crystal X-ray Diffraction Studies of Acyclic and Macrocyclic Aza Dithiolate (NS₂) Complexes of (Arene)ruthenium(II). Thiolate Alkylation, Base-Promoted Hydroalkylation, and Protonation Reactions

  摘要：

  The complex [(HMB)Ru{eta(3)-HN(CH2CH2S)(2)}] (2), synthesized from the reaction of [(HMB)RuCl2](2) (HMB = eta(6)-C6Me6) with HN(CH2CH2S-)(2), undergoes S-alkylation reactions with (i) Br(CH2)nBr (n 2-4), giving [(HMB)Ru{eta(3)-S(CH2)(2)NH(CH2)(2)S(CH2)(n)}](PF6)(2) (n = 2 (3), 3 (4), 4 (5)), which contain macrocyclic zNS(2) (z = 9-11) ligands, (ii) CH3I, giving [(HMB)Ru{eta(3)-NH(CH2CH2SMe)(2)}](I.PF6) (6), and (iii) bromoalkenes CH2=CH(CH2)(n)Br (n = 1, 2), yielding the S-alkenyl derivatives [(HMB)Ru{eta(3)-S(CH2)(2)NH(CH2)(2)SCH2CH=CH2}]PF6 (7), [(HMB)Ru{eta(3)-NH((CH2)(2)SCH2CH=CH2)(2)}](Br-PF6) (8), and [(HMB)Ru{eta(3)-S(CH2)(2)NH(CH2)(2)S(CH2)(2)CH=CH2}]PF6 (9). Deprotonation of 3 and 7 results in the formation of arene-tethered complexes, viz. [Ru{eta(6):eta(3)-C6Me5(CH2)(3)S(CH2)(2)NH(CH2)(2)S}]PF6 (11), from 3 via [(HMB)Ru{eta(3)-S(CH2)(2)NH(CH2)(2)SCH=CH2}]PF6 (10), which can be reverted to 3 with acid treatment, and [Ru{eta(6):eta(3)-C6Me5CH2CH(Me)CH2S(CH2)(2)NH(CH2)(2)S}]PF6 (12) from 7. The X-ray crystal structures of 2, 3, and 5-12 are reported.

  DOI：

  10.1021/om049445c
• 作为产物：
  描述：

  ammonium hexafluorophosphate 、 [(η6-C6Me6)Ru(η3-NH(CH2CH2S)2)] 、 3-溴丙烯 以 甲醇 为溶剂， 以82%的产率得到[(η6-C6Me6)Ru(η3-S(CH2)2NH(CH2)2SCH2CH=CH2)](PF6)
  参考文献：
  名称：

  Syntheses and Single-Crystal X-ray Diffraction Studies of Acyclic and Macrocyclic Aza Dithiolate (NS₂) Complexes of (Arene)ruthenium(II). Thiolate Alkylation, Base-Promoted Hydroalkylation, and Protonation Reactions

  摘要：

  The complex [(HMB)Ru{eta(3)-HN(CH2CH2S)(2)}] (2), synthesized from the reaction of [(HMB)RuCl2](2) (HMB = eta(6)-C6Me6) with HN(CH2CH2S-)(2), undergoes S-alkylation reactions with (i) Br(CH2)nBr (n 2-4), giving [(HMB)Ru{eta(3)-S(CH2)(2)NH(CH2)(2)S(CH2)(n)}](PF6)(2) (n = 2 (3), 3 (4), 4 (5)), which contain macrocyclic zNS(2) (z = 9-11) ligands, (ii) CH3I, giving [(HMB)Ru{eta(3)-NH(CH2CH2SMe)(2)}](I.PF6) (6), and (iii) bromoalkenes CH2=CH(CH2)(n)Br (n = 1, 2), yielding the S-alkenyl derivatives [(HMB)Ru{eta(3)-S(CH2)(2)NH(CH2)(2)SCH2CH=CH2}]PF6 (7), [(HMB)Ru{eta(3)-NH((CH2)(2)SCH2CH=CH2)(2)}](Br-PF6) (8), and [(HMB)Ru{eta(3)-S(CH2)(2)NH(CH2)(2)S(CH2)(2)CH=CH2}]PF6 (9). Deprotonation of 3 and 7 results in the formation of arene-tethered complexes, viz. [Ru{eta(6):eta(3)-C6Me5(CH2)(3)S(CH2)(2)NH(CH2)(2)S}]PF6 (11), from 3 via [(HMB)Ru{eta(3)-S(CH2)(2)NH(CH2)(2)SCH=CH2}]PF6 (10), which can be reverted to 3 with acid treatment, and [Ru{eta(6):eta(3)-C6Me5CH2CH(Me)CH2S(CH2)(2)NH(CH2)(2)S}]PF6 (12) from 7. The X-ray crystal structures of 2, 3, and 5-12 are reported.

  DOI：

  10.1021/om049445c