5-[4-cyano-1-methyl-5-(methylsulfanyl)-1H-pyrazol-3-yl]thiophene-2-sulfonyl chloride

• ChemBase编号: 82624
• 分子式: C10H8ClN3O2S3
• 平均质量: 333.83742
• 单一同位素质量: 332.94671719
• SMILES: n1c(c2ccc(s2)S(=O)(=O)Cl)c(c(n1C)SC)C#N
• Canonical SMILES: N#Cc1c(nn(c1SC)C)c1ccc(s1)S(=O)(=O)Cl
• InChI: InChI=1S/C10H8ClN3O2S3/c1-14-10(17-2)6(5-12)9(13-14)7-3-4-8(18-7)19(11,15)16/h3-4H,1-2H3
• InChIKey: VYTOKBLGOHNUJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-cyano-1-methyl-5-(methylsulfanyl)-1H-pyrazol-3-yl]thiophene-2-sulfonyl chloride
• IUPAC传统名: 5-[4-cyano-1-methyl-5-(methylsulfanyl)pyrazol-3-yl]thiophene-2-sulfonyl chloride
• 别名: 5-[4-cyano-1-methyl-5-(methylthio)-1H-pyrazol-3-yl]thiophene-2-sulphonyl chloride

登记号

• MDL号: MFCD01763886
• PubChem SID: 162069743
• PubChem CID: 2778853

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8972304
• LogD (pH = 7.4): 2.897233
• Log P: 2.897233
• 摩尔折射率: 87.7034 cm^3
• 极化性: 31.407593 Å^3
• 极化表面积: 75.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true