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

• ChemBase编号: 27660
• 分子式: C11H12N2O3S2
• 平均质量: 284.35458
• 单一同位素质量: 284.02893425
• SMILES: c1(c(c(c(s1)N=C=S)C(=O)OC)C)C(=O)N(C)C
• Canonical SMILES: S=C=Nc1sc(c(c1C(=O)OC)C)C(=O)N(C)C
• InChI: InChI=1S/C11H12N2O3S2/c1-6-7(11(15)16-4)9(12-5-17)18-8(6)10(14)13(2)3/h1-4H3
• InChIKey: PKVLGNWQCYOOLO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03900493
• PubChem SID: 160990967
• PubChem CID: 17370744

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8888392
• LogD (pH = 7.4): 2.8888392
• Log P: 2.8888392
• 摩尔折射率: 75.109 cm^3
• 极化性: 27.501526 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 4
• 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