ethyl 4-ethyl-2-isothiocyanato-5-methylthiophene-3-carboxylate

• ChemBase编号: 27664
• 分子式: C11H13NO2S2
• 平均质量: 255.35642
• 单一同位素质量: 255.03877066
• SMILES: c1(c(c(c(s1)C)CC)C(=O)OCC)N=C=S
• Canonical SMILES: CCOC(=O)c1c(N=C=S)sc(c1CC)C
• InChI: InChI=1S/C11H13NO2S2/c1-4-8-7(3)16-10(12-6-15)9(8)11(13)14-5-2/h4-5H2,1-3H3
• InChIKey: JTQFJGGAHHWOFV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03944637
• PubChem SID: 160990971
• PubChem CID: 4513534

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.905645
• LogD (pH = 7.4): 4.905645
• Log P: 4.905645
• 摩尔折射率: 70.859 cm^3
• 极化性: 26.347757 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: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false