12-chloro-10-{[(4-chlorophenyl)sulfanyl]methyl}-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

• ChemBase编号: 232685
• 分子式: C16H12Cl2N2S2
• 平均质量: 367.31588
• 单一同位素质量: 365.98189575
• SMILES: c12c(sc3c2CCC3)nc(nc1Cl)CSc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)SCc1nc(Cl)c2c(n1)sc1c2CCC1
• InChI: InChI=1S/C16H12Cl2N2S2/c17-9-4-6-10(7-5-9)21-8-13-19-15(18)14-11-2-1-3-12(11)22-16(14)20-13/h4-7H,1-3,8H2
• InChIKey: FYOFLNNAGNWVNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-chloro-10-{[(4-chlorophenyl)sulfanyl]methyl}-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraene
• IUPAC传统名: 12-chloro-10-{[(4-chlorophenyl)sulfanyl]methyl}-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraene
• 别名: 4-chloro-2-{[(4-chlorophenyl)thio]methyl}-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine

登记号

• MDL号: MFCD04619539
• PubChem SID: 164288595
• PubChem CID: 2487654

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.310336
• LogD (pH = 7.4): 6.310336
• Log P: 6.310336
• 摩尔折射率: 96.535 cm^3
• 极化性: 36.99269 Å^3
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 72 - 74°C
• 疏水性(logP): 5.526

产品相关信息

• 纯度: 95%