ethyl 4-hydroxy-3-(methylsulfanyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate

• ChemBase编号: 82565
• 分子式: C12H16O3S2
• 平均质量: 272.38364
• 单一同位素质量: 272.05408637
• SMILES: s1c(c2c(c1C(=O)OCC)CCCC2O)SC
• Canonical SMILES: CCOC(=O)c1sc(c2c1CCCC2O)SC
• InChI: InChI=1S/C12H16O3S2/c1-3-15-11(14)10-7-5-4-6-8(13)9(7)12(16-2)17-10/h8,13H,3-6H2,1-2H3
• InChIKey: RBCWUWDOOSYVAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-hydroxy-3-(methylsulfanyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
• IUPAC传统名: ethyl 4-hydroxy-3-(methylsulfanyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
• 别名: ethyl 4-hydroxy-3-(methylthio)-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate

登记号

• CAS号: 172516-36-8
• MDL号: MFCD00173756
• PubChem SID: 162069684
• PubChem CID: 2778758

理论计算性质

• Acid pKa: 13.8685665
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2620683
• LogD (pH = 7.4): 3.2620683
• Log P: 3.2620683
• 摩尔折射率: 70.6383 cm^3
• 极化性: 27.381569 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%