4-[2-(methylsulfanyl)pyrimidin-4-yl]thiophene-2-sulfonyl chloride

• ChemBase编号: 74689
• 分子式: C9H7ClN2O2S3
• 平均质量: 306.81208
• 单一同位素质量: 305.93581815
• SMILES: s1cc(c2ccnc(n2)SC)cc1S(=O)(=O)Cl
• Canonical SMILES: CSc1nccc(n1)c1csc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C9H7ClN2O2S3/c1-15-9-11-3-2-7(12-9)6-4-8(16-5-6)17(10,13)14/h2-5H,1H3
• InChIKey: HAKBDXYKYHVSDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(methylsulfanyl)pyrimidin-4-yl]thiophene-2-sulfonyl chloride
• IUPAC传统名: 4-[2-(methylsulfanyl)pyrimidin-4-yl]thiophene-2-sulfonyl chloride
• 别名: 4-[2-(Methylthio)pyrimidin-4-yl]thiophene-2-sulphonyl chloride

登记号

• MDL号: MFCD07369007
• PubChem SID: 162039608
• PubChem CID: 2769694

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2824142
• LogD (pH = 7.4): 3.2825534
• Log P: 3.2825553
• 摩尔折射率: 70.6513 cm^3
• 极化性: 29.188595 Å^3
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true