1,3-diethyl 2-(thiophen-2-ylmethylidene)propanedioate

• ChemBase编号: 86106
• 分子式: C12H14O4S
• 平均质量: 254.30216
• 单一同位素质量: 254.06127993
• SMILES: s1c(ccc1)C=C(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=Cc1cccs1)C(=O)OCC
• InChI: InChI=1S/C12H14O4S/c1-3-15-11(13)10(12(14)16-4-2)8-9-6-5-7-17-9/h5-8H,3-4H2,1-2H3
• InChIKey: OUBXLQPLVCNKNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diethyl 2-(thiophen-2-ylmethylidene)propanedioate
• IUPAC传统名: 1,3-diethyl 2-(thiophen-2-ylmethylidene)propanedioate
• 别名: diethyl 2-(2-thienylmethylidene)malonate

登记号

• MDL号: MFCD00115066
• PubChem SID: 162073222
• PubChem CID: 34880

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1082814
• LogD (pH = 7.4): 3.1082814
• Log P: 3.1082814
• 摩尔折射率: 65.0595 cm^3
• 极化性: 25.133211 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true