2,4-diethyl 5-isothiocyanato-3-methylthiophene-2,4-dicarboxylate

• ChemBase编号: 27663
• 分子式: C12H13NO4S2
• 平均质量: 299.36592
• 单一同位素质量: 299.0285999
• SMILES: c1(c(sc(c1C)C(=O)OCC)N=C=S)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(c(c1C)C(=O)OCC)N=C=S
• InChI: InChI=1S/C12H13NO4S2/c1-4-16-11(14)8-7(3)9(12(15)17-5-2)19-10(8)13-6-18/h4-5H2,1-3H3
• InChIKey: DLEAQPYSIISVIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-diethyl 5-isothiocyanato-3-methylthiophene-2,4-dicarboxylate
• IUPAC传统名: 2,4-diethyl 5-isothiocyanato-3-methylthiophene-2,4-dicarboxylate
• 别名: Diethyl 5-isothiocyanato-3-methylthiophene-2,4-dicarboxylate

登记号

• MDL号: MFCD09971940
• PubChem SID: 160990970
• PubChem CID: 10732913

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3079395
• LogD (pH = 7.4): 4.3079395
• Log P: 4.3079395
• 摩尔折射率: 77.7597 cm^3
• 极化性: 29.093727 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 7
• 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