2H-Thiirenylium | 87867-39-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 硫杂环丙烷
• 英文名称: 2H-Thiirenylium
• 英文别名: 2H-Thiiren-1-ium
• CAS: 87867-39-8
• 化学式: C₂H₃S
• 分子量: 59.1118
• InChiKey: OKIUEZLBPBRQJS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  3
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  25.3
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  硫化环丙烷 生成 2H-Thiirenylium
  参考文献：
  名称：

  A photo-ionization study of organosulfur ring compounds: Thiirane, thietane and tetrahydrothiophene

  摘要：

  AbstractThe gas phase heats of formation of several organosulfur cations were determined from thiirane, thietane and tetrahydrothiophene precursor molecules by photoionization mass spectrometry. Heats of formation at 0 K and 298 K are reported for the following ions: [H2CS]+˙, [H3CS]+, [C2H3S]+, [C2H4S]+˙, [C3H5S]+, [C3H6S]+˙, [C4H7S]+ and [C4H8S]+˙. The [C4H7S]+ (m/z 87), [C2H4S]+˙ (m/z 60), [C2H3S]+ (m/z 59), [C4H7]+ (m/z 55), [C4H6]+˙ (m/z 54) and [CH2S]+˙ (m/z 46) ions are produced from metastable tetrahydrothiophene ions at photon energies between 10.2 and 10.7 eV. Decay rates of internal energy selected parent ions to the m/z 60, 59, 55 and 54 fragments were measured by threshold photoelectron‐photoion coincidence, the results of which are compared to statistical theory (RRKM/QET) calculations. The [C2H4S]+˙ ion from tetrahydrothiophene is found to have the thioacetaldehyde structure. From the measured [C2H4S]+˙ onset a ΔH = 50±8 kJ mol−1 was calculated for the thioacetaldehyde molecule.

  DOI：

  10.1002/oms.1210180606

文献信息

• A photo-ionization study of organosulfur ring compounds: Thiirane, thietane and tetrahydrothiophene
  作者：James J. Butler、Tomas Baer

  DOI：10.1002/oms.1210180606

  日期：1983.6

  AbstractThe gas phase heats of formation of several organosulfur cations were determined from thiirane, thietane and tetrahydrothiophene precursor molecules by photoionization mass spectrometry. Heats of formation at 0 K and 298 K are reported for the following ions: [H2CS]+˙, [H3CS]+, [C2H3S]+, [C2H4S]+˙, [C3H5S]+, [C3H6S]+˙, [C4H7S]+ and [C4H8S]+˙. The [C4H7S]+ (m/z 87), [C2H4S]+˙ (m/z 60), [C2H3S]+ (m/z 59), [C4H7]+ (m/z 55), [C4H6]+˙ (m/z 54) and [CH2S]+˙ (m/z 46) ions are produced from metastable tetrahydrothiophene ions at photon energies between 10.2 and 10.7 eV. Decay rates of internal energy selected parent ions to the m/z 60, 59, 55 and 54 fragments were measured by threshold photoelectron‐photoion coincidence, the results of which are compared to statistical theory (RRKM/QET) calculations. The [C2H4S]+˙ ion from tetrahydrothiophene is found to have the thioacetaldehyde structure. From the measured [C2H4S]+˙ onset a ΔH = 50±8 kJ mol−1 was calculated for the thioacetaldehyde molecule.