methyl 3-isothiocyanato-4-methylthiophene-2-carboxylate

• ChemBase编号: 81646
• 分子式: C8H7NO2S2
• 平均质量: 213.27668
• 单一同位素质量: 212.99182047
• SMILES: s1c(c(c(c1)C)N=C=S)C(=O)OC
• Canonical SMILES: S=C=Nc1c(C)csc1C(=O)OC
• InChI: InChI=1S/C8H7NO2S2/c1-5-3-13-7(8(10)11-2)6(5)9-4-12/h3H,1-2H3
• InChIKey: KPNVCXWHPJMBJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-isothiocyanato-4-methylthiophene-2-carboxylate
• IUPAC传统名: methyl 3-isothiocyanato-4-methylthiophene-2-carboxylate
• 别名: methyl 3-isothiocyanato-4-methylthiophene-2-carboxylate

登记号

• CAS号: 81321-15-5
• MDL号: MFCD00052073
• PubChem SID: 162068765
• PubChem CID: 2777569

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4248507
• LogD (pH = 7.4): 3.4248507
• Log P: 3.4248507
• 摩尔折射率: 57.0773 cm^3
• 极化性: 20.915575 Å^3
• 极化表面积: 38.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true