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

• ChemBase编号: 27662
• 分子式: C10H9NO4S2
• 平均质量: 271.31276
• 单一同位素质量: 270.99729977
• SMILES: c1(c(sc(c1C)C(=O)OC)N=C=S)C(=O)OC
• Canonical SMILES: S=C=Nc1sc(c(c1C(=O)OC)C)C(=O)OC
• InChI: InChI=1S/C10H9NO4S2/c1-5-6(9(12)14-2)8(11-4-16)17-7(5)10(13)15-3/h1-3H3
• InChIKey: QAIHQRCRVSQBDA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09971939
• PubChem SID: 160990969
• PubChem CID: 25218978

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5943236
• LogD (pH = 7.4): 3.5943236
• Log P: 3.5943236
• 摩尔折射率: 68.2625 cm^3
• 极化性: 25.441824 Å^3
• 极化表面积: 64.96 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