2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}ethane-1-sulfonyl fluoride

• ChemBase编号: 252156
• 分子式: C10H11FN2O3S2
• 平均质量: 290.3343432
• 单一同位素质量: 290.01951244
• SMILES: c12c(ncn(c1=O)CCS(=O)(=O)F)sc(c2C)C
• Canonical SMILES: Cc1c(C)sc2c1c(=O)n(cn2)CCS(=O)(=O)F
• InChI: InChI=1S/C10H11FN2O3S2/c1-6-7(2)17-9-8(6)10(14)13(5-12-9)3-4-18(11,15)16/h5H,3-4H2,1-2H3
• InChIKey: BOLZKOZZBLGOBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}ethane-1-sulfonyl fluoride
• IUPAC传统名: 2-{5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl}ethanesulfonyl fluoride
• 别名: 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)ethanesulfonyl fluoride

登记号

• MDL号: MFCD08239609
• PubChem SID: 164308066
• PubChem CID: 16227106

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5520194
• LogD (pH = 7.4): 1.552233
• Log P: 1.5522357
• 摩尔折射率: 67.7823 cm^3
• 极化性: 25.048302 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.359

产品相关信息

• 纯度: 95%