3-({[(4-chlorophenyl)methyl]sulfanyl}methyl)-1,2,4-oxadiazole

• ChemBase编号: 85932
• 分子式: C10H9ClN2OS
• 平均质量: 240.70926
• 单一同位素质量: 240.0124116
• SMILES: n1conc1CSCc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)CSCc1nocn1
• InChI: InChI=1S/C10H9ClN2OS/c11-9-3-1-8(2-4-9)5-15-6-10-12-7-14-13-10/h1-4,7H,5-6H2
• InChIKey: ASQOARFCGFFDPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(4-chlorophenyl)methyl]sulfanyl}methyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-({[(4-chlorophenyl)methyl]sulfanyl}methyl)-1,2,4-oxadiazole
• 别名: 3-{[(4-chlorobenzyl)thio]methyl}-1,2,4-oxadiazole

登记号

• MDL号: MFCD00207629
• PubChem SID: 162073048
• PubChem CID: 2796822

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0027978
• LogD (pH = 7.4): 3.0027978
• Log P: 3.0027978
• 摩尔折射率: 63.2453 cm^3
• 极化性: 23.671679 Å^3
• 极化表面积: 38.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true