methyl 5-(diethylcarbamoyl)-2-isothiocyanato-4-methylthiophene-3-carboxylate

• ChemBase编号: 27661
• 分子式: C13H16N2O3S2
• 平均质量: 312.40774
• 单一同位素质量: 312.06023438
• SMILES: c1(c(c(c(s1)N=C=S)C(=O)OC)C)C(=O)N(CC)CC
• Canonical SMILES: S=C=Nc1sc(c(c1C(=O)OC)C)C(=O)N(CC)CC
• InChI: InChI=1S/C13H16N2O3S2/c1-5-15(6-2)12(16)10-8(3)9(13(17)18-4)11(20-10)14-7-19/h5-6H2,1-4H3
• InChIKey: WZCFQBZCBUCGBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(diethylcarbamoyl)-2-isothiocyanato-4-methylthiophene-3-carboxylate
• IUPAC传统名: methyl 5-(diethylcarbamoyl)-2-isothiocyanato-4-methylthiophene-3-carboxylate
• 别名: Methyl 5-[(diethylamino)carbonyl]-2-isothiocyanato-4-methylthiophene-3-carboxylate

登记号

• MDL号: MFCD09971938
• PubChem SID: 160990968
• PubChem CID: 25218977

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6024551
• LogD (pH = 7.4): 3.6024551
• Log P: 3.6024551
• 摩尔折射率: 84.6062 cm^3
• 极化性: 31.160324 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6
• 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