5,5-dimethyl-7-oxo-3-oxa-11-thia-6$l^{5}-azatricyclo[6.3.0.0^{2,6}]undeca-1(8),2(6),9-trien-6-ylium chloride

• ChemBase编号: 86077
• 分子式: C10H10ClNO2S
• 平均质量: 243.7099
• 单一同位素质量: 243.01207725
• SMILES: [N+]12=C(c3c(C1=O)ccs3)OCC2(C)C.[Cl-]
• Canonical SMILES: O=C1c2ccsc2C2=[N+]1C(C)(C)CO2.[Cl-]
• InChI: InChI=1S/C10H10NO2S.ClH/c1-10(2)5-13-9-7-6(3-4-14-7)8(12)11(9)10;/h3-4H,5H2,1-2H3;1H/q+1;/p-1
• InChIKey: LHNHLEWRDOYWMW-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-7-oxo-3-oxa-11-thia-6$l^{5}-azatricyclo[6.3.0.0^{2,6}]undeca-1(8),2(6),9-trien-6-ylium chloride
• IUPAC传统名: 5,5-dimethyl-7-oxo-3-oxa-11-thia-6$l^{5}-azatricyclo[6.3.0.0^{2,6}]undeca-1(8),2(6),9-trien-6-ylium chloride
• 别名: 3,3-dimethyl-5-oxo-2H,3H,5H-thieno[2',3':3,4]pyrrolo[2,1-b][1,3]oxazol-4-ium chloride

登记号

• MDL号: MFCD01567085
• PubChem SID: 162073193
• PubChem CID: 2797469

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -1.4521036
• LogD (pH = 7.4): -1.4521036
• Log P: -1.4521036
• 摩尔折射率: 54.0623 cm^3
• 极化性: 20.38458 Å^3
• 极化表面积: 29.31 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true