N,N'-dibenzylethanedithioamide

• ChemBase编号: 108525
• 分子式: C16H16N2S2
• 平均质量: 300.44164
• 单一同位素质量: 300.07549052
• SMILES: S=C(NCc1ccccc1)C(=S)NCc1ccccc1
• Canonical SMILES: S=C(C(=S)NCc1ccccc1)NCc1ccccc1
• InChI: InChI=1S/C16H16N2S2/c19-15(17-11-13-7-3-1-4-8-13)16(20)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,19)(H,18,20)
• InChIKey: KNRMURHAZMNRGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N'-dibenzylethanedithioamide
• IUPAC传统名: N,N'-dibenzylethanedithioamide
• 别名: N,N'-DIBENZYLDITHIOOXAMIDE

登记号

• PubChem SID: 162106165
• PubChem CID: 678653

理论计算性质

• Acid pKa: -5.355146
• 质子受体: 0
• 质子供体: 2
• LogD (pH = 5.5): 0.6208322
• LogD (pH = 7.4): 0.6207925
• Log P: 3.7984006
• 摩尔折射率: 93.0834 cm^3
• 极化性: 36.544735 Å^3
• 极化表面积: 24.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05207691

MP Biomedicals Rare Chemical collection