5-phenyl-1,3,4-dithiazol-2-one | 14730-26-8

• 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: 5-phenyl-1,3,4-dithiazol-2-one
• 英文别名: 3-phenyl-[1,4,2]dithiazol-5-one；5-Phenyl-2H-2-oxo-1,3,4-dithiazol；3-Phenyl-1,4,2-dithiazol-5-one
• CAS: 14730-26-8
• 化学式: C₈H₅NOS₂
• 分子量: 195.266
• InChiKey: BXIATKVQAMWAFM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  80
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  5-phenyl-1,3,4-dithiazol-2-one 生成 苯甲腈
  参考文献：
  名称：

  GREIG, D. J.;PATON, R. M.;RANKIN, J. ROSS, J. F.;CROSBY, J., TETRAHEDRON LETT., 1982, 23, N 51, 5453-5354

  摘要：

  DOI：
• 作为产物：
  描述：

  3,8-diphenyl-1-oxa-4,6,9-trithia-2,7-diaza-spiro[4.4]nona-2,7-diene 生成 5-phenyl-1,3,4-dithiazol-2-one
  参考文献：
  名称：

  Noel,D.; Vialle,J., Bulletin de la Societe Chimique de France, 1967, p. 2239

  摘要：

  DOI：

文献信息

• A novel metallacycle, 1,2,5,3-cobaltadithiazole. Formation, structure, and properties of (η5-cyclopentadienyl or η5 pentamethylcyclopentadienyl)(1-phenylmethanimine-N,1l-dithiolato) - cobalt(III)
  作者：Akihiro Kato、Masaki Tono、Naoki Hisamatsu、Sho-hei Nozawa、Kazuo Ninomiya、Toru Sugiyama、Masatsugu Kajitani、Takeo Akiyama、Akira Sugimori

  DOI：10.1016/0022-328x(94)80132-0

  日期：1994.6

  (Eta5-Cyclopentadienyl)(1-phenylmethanimine-N,1-dithiolato)cobalt(III), [Co(eta5-C5R5)SNC(Ph)S}] (1a: R=H or 1b: R=CH3), which contain a 1,2,5,3-cobaltadithiazole ring were synthesized in the reactions of [Co(eta5-C5R5)Ln] (Ln = (CO)2 or 1,5-cyclooctadiene) with two types of heterocyclic compounds: (1) compounds with a partial structure of -S-N=C(Ph)-S- or with similar structures; and (2) compounds which give benzonitrile sulfide on thermolysis or photolysis. The crystals of 1b are orthorhombic of space group P2,2,2 with a = 14.936 angstrom, b = 14.262 angstrom, c = 8.078 angstrom and Z = 4. The structure was solved and refined to R = 0.038 and R(w) = 0.040 by using 3981 independent reflections. The structure of 1,2,5,3-cobaltadithiazole is similar to that of 1,2,5-cobaltadithiolenes. The 1,2,5,3-cobaltadithiazole ring is almost planar and perpendicular to cp*. The cobaltadithiazoles undergo a reversible one electron reduction which is ascribed to the process from Co(III) to Coll. The halfwave potential of -1.34 V versus Ag \0.1 mol dm-3 AgClO4 for the reduction of 1b is less negative than that of the cobaltadithiolene with a similar structure. This shows that the nitrogen atom in the ring attracts electrons and causes the cobaltadithiazole ring to be electron-deficient.
• The thermal fragmentation of 1,3,4-diathiazol-2-ones
  作者：Derek J. Greig、R.Michael Paton、John G. Rankin、John F. Ross、John Crosby

  DOI：10.1016/0040-4039(82)80155-x

  日期：1982.1
• Noel,D.; Vialle,J., Bulletin de la Societe Chimique de France, 1967, p. 2239
  作者：Noel,D.、Vialle,J.

  DOI：——

  日期：——
• GREIG, D. J.;PATON, R. M.;RANKIN, J. ROSS, J. F.;CROSBY, J., TETRAHEDRON LETT., 1982, 23, N 51, 5453-5354
  作者：GREIG, D. J.、PATON, R. M.、RANKIN, J. ROSS, J. F.、CROSBY, J.

  DOI：——

  日期：——