ethyl 4-chloro-5-formyl-3-(methylsulfanyl)-6,7-dihydro-2-benzothiophene-1-carboxylate

• ChemBase编号: 82580
• 分子式: C13H13ClO3S2
• 平均质量: 316.82352
• 单一同位素质量: 315.99946396
• SMILES: s1c(c2c(c1C(=O)OCC)CCC(=C2Cl)C=O)SC
• Canonical SMILES: CCOC(=O)c1sc(c2c1CCC(=C2Cl)C=O)SC
• InChI: InChI=1S/C13H13ClO3S2/c1-3-17-12(16)11-8-5-4-7(6-15)10(14)9(8)13(18-2)19-11/h6H,3-5H2,1-2H3
• InChIKey: TXOXAQYQQGMTRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-chloro-5-formyl-3-(methylsulfanyl)-6,7-dihydro-2-benzothiophene-1-carboxylate
• IUPAC传统名: ethyl 4-chloro-5-formyl-3-(methylsulfanyl)-6,7-dihydro-2-benzothiophene-1-carboxylate
• 别名: ethyl 4-chloro-5-formyl-3-(methylthio)-6,7-dihydro-2-benzothiophene-1-carboxylate

登记号

• MDL号: MFCD01763879
• PubChem SID: 162069699
• PubChem CID: 2778781

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6441586
• LogD (pH = 7.4): 3.6441586
• Log P: 3.6441586
• 摩尔折射率: 80.0294 cm^3
• 极化性: 30.387442 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true