ethyl 2-[(carbamoylmethyl)sulfanyl]acetate

• ChemBase编号: 110432
• 分子式: C6H11NO3S
• 平均质量: 177.22144
• 单一同位素质量: 177.04596422
• SMILES: CCOC(=O)CSCC(=O)N
• Canonical SMILES: CCOC(=O)CSCC(=O)N
• InChI: InChI=1S/C6H11NO3S/c1-2-10-6(9)4-11-3-5(7)8/h2-4H2,1H3,(H2,7,8)
• InChIKey: ZCEFPIFIFCHBBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(carbamoylmethyl)sulfanyl]acetate
• IUPAC传统名: ethyl 2-[(carbamoylmethyl)sulfanyl]acetate
• 别名: ETHYL-2-(CARBAMOYLMETHYLTHIO) ACETATE

登记号

• PubChem SID: 162106386
• PubChem CID: 331102

理论计算性质

• Acid pKa: 15.9041195
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.74736226
• LogD (pH = 7.4): -0.74736226
• Log P: -0.74736226
• 摩尔折射率: 42.696 cm^3
• 极化性: 16.908424 Å^3
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05214992

MP Biomedicals Rare Chemical collection