ethyl 2-isothiocyanato-5-methyl-4-phenylthiophene-3-carboxylate

• ChemBase编号: 229088
• 分子式: C15H13NO2S2
• 平均质量: 303.39922
• 单一同位素质量: 303.03877066
• SMILES: c1(c(c(c(s1)C)c1ccccc1)C(=O)OCC)N=C=S
• Canonical SMILES: CCOC(=O)c1c(N=C=S)sc(c1c1ccccc1)C
• InChI: InChI=1S/C15H13NO2S2/c1-3-18-15(17)13-12(11-7-5-4-6-8-11)10(2)20-14(13)16-9-19/h4-8H,3H2,1-2H3
• InChIKey: ZSNJPZUOQCYMNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-isothiocyanato-5-methyl-4-phenylthiophene-3-carboxylate
• IUPAC传统名: ethyl 2-isothiocyanato-5-methyl-4-phenylthiophene-3-carboxylate
• 别名: ethyl 2-isothiocyanato-5-methyl-4-phenylthiophene-3-carboxylate

登记号

• MDL号: MFCD04969627
• PubChem SID: 164284998
• PubChem CID: 3705307

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.59488
• LogD (pH = 7.4): 5.59488
• Log P: 5.59488
• 摩尔折射率: 86.353 cm^3
• 极化性: 33.687855 Å^3
• 极化表面积: 38.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 229 - 231°C
• 疏水性(logP): 5.943

产品相关信息

• 纯度: 95%