{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methanamine

• ChemBase编号: 308627
• 分子式: C6H10N2S2
• 平均质量: 174.287
• 单一同位素质量: 174.02854033
• SMILES: n1c(csc1CSC)CN
• Canonical SMILES: CSCc1nc(cs1)CN
• InChI: InChI=1S/C6H10N2S2/c1-9-4-6-8-5(2-7)3-10-6/h3H,2,4,7H2,1H3
• InChIKey: XYCMJBJXBKYRON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methanamine
• IUPAC传统名: {2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methanamine
• 别名: ({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)amine

登记号

• CAS号: 1210255-77-8
• MDL号: MFCD12198453

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.9733971
• LogD (pH = 7.4): -0.30339646
• Log P: 0.57591826
• 摩尔折射率: 46.1385 cm^3
• 极化性: 18.218357 Å^3
• 极化表面积: 38.91 Å^2