4-(N-2,6-dichloropyridine-4-methylsulfanylcarbothioyl)thiomorpholine

• ChemBase编号: 84377
• 分子式: C11H12Cl2N2S3
• 平均质量: 339.32738
• 单一同位素质量: 337.95396675
• SMILES: n1c(cc(cc1Cl)CSC(=S)N1CCSCC1)Cl
• Canonical SMILES: S=C(N1CCSCC1)SCc1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C11H12Cl2N2S3/c12-9-5-8(6-10(13)14-9)7-18-11(16)15-1-3-17-4-2-15/h5-6H,1-4,7H2
• InChIKey: XSIRPWZUKQIGTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(N-2,6-dichloropyridine-4-methylsulfanylcarbothioyl)thiomorpholine
• IUPAC传统名: 4-(N-2,6-dichloropyridine-4-methylsulfanylcarbothioyl)thiomorpholine
• 别名: (2,6-dichloro-4-pyridyl)methyl thiomorpholine-4-carbodithioate

登记号

• MDL号: MFCD00125132
• PubChem SID: 162071493
• PubChem CID: 2781991

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.093479
• LogD (pH = 7.4): 4.093479
• Log P: 4.093479
• 摩尔折射率: 89.7667 cm^3
• 极化性: 34.350983 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true