methyl 2-(2,6-dimethylpiperidine-1-carbothioylsulfanyl)acetate

• ChemBase编号: 248299
• 分子式: C11H19NO2S2
• 平均质量: 261.40406
• 单一同位素质量: 261.08572085
• SMILES: N1(C(=S)SCC(=O)OC)C(CCCC1C)C
• Canonical SMILES: COC(=O)CSC(=S)N1C(C)CCCC1C
• InChI: InChI=1S/C11H19NO2S2/c1-8-5-4-6-9(2)12(8)11(15)16-7-10(13)14-3/h8-9H,4-7H2,1-3H3
• InChIKey: XYMBVLYWOBXTEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2,6-dimethylpiperidine-1-carbothioylsulfanyl)acetate
• IUPAC传统名: methyl 2-(2,6-dimethylpiperidine-1-carbothioylsulfanyl)acetate
• 别名: methyl {[(2,6-dimethylpiperidin-1-yl)carbonothioyl]thio}acetate

登记号

• MDL号: MFCD06660531
• PubChem SID: 164304209
• PubChem CID: 4962092

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.6769137
• LogD (pH = 7.4): 2.6769137
• Log P: 2.6769137
• 摩尔折射率: 72.1504 cm^3
• 极化性: 28.692062 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): 3.09

产品相关信息

• 纯度: 95%