ethyl 2-isothiocyanato-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxylate

• ChemBase编号: 27651
• 分子式: C14H17NO2S2
• 平均质量: 295.42028
• 单一同位素质量: 295.07007079
• SMILES: c1(c(c2c(s1)CCCCCC2)C(=O)OCC)N=C=S
• Canonical SMILES: CCOC(=O)c1c(N=C=S)sc2c1CCCCCC2
• InChI: InChI=1S/C14H17NO2S2/c1-2-17-14(16)12-10-7-5-3-4-6-8-11(10)19-13(12)15-9-18/h2-8H2,1H3
• InChIKey: JWULXKRZRPIJJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-isothiocyanato-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxylate
• IUPAC传统名: ethyl 2-isothiocyanato-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxylate
• 别名: Ethyl 2-isothiocyanato-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

登记号

• MDL号: MFCD04058683
• PubChem SID: 160990958
• PubChem CID: 17374020

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.7756248
• LogD (pH = 7.4): 5.7756248
• Log P: 5.7756248
• 摩尔折射率: 82.7828 cm^3
• 极化性: 31.13691 Å^3
• 极化表面积: 38.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false