methyl 2-(3-methylpiperidine-1-carbothioylsulfanyl)acetate

• ChemBase编号: 248302
• 分子式: C10H17NO2S2
• 平均质量: 247.37748
• 单一同位素质量: 247.07007079
• SMILES: C(=S)(N1CC(CCC1)C)SCC(=O)OC
• Canonical SMILES: COC(=O)CSC(=S)N1CCCC(C1)C
• InChI: InChI=1S/C10H17NO2S2/c1-8-4-3-5-11(6-8)10(14)15-7-9(12)13-2/h8H,3-7H2,1-2H3
• InChIKey: JFIDRESNKYNFSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-methylpiperidine-1-carbothioylsulfanyl)acetate
• IUPAC传统名: methyl 2-(3-methylpiperidine-1-carbothioylsulfanyl)acetate
• 别名: methyl {[(3-methylpiperidin-1-yl)carbonothioyl]thio}acetate

登记号

• MDL号: MFCD06660532
• PubChem SID: 164304212
• PubChem CID: 4962093

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.2087364
• LogD (pH = 7.4): 2.2087364
• Log P: 2.2087364
• 摩尔折射率: 67.7844 cm^3
• 极化性: 26.851322 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.571

产品相关信息

• 纯度: 95%