ethyl 2-{[(2,5-dioxoimidazolidin-4-yl)methyl]sulfanyl}acetate

• ChemBase编号: 182781
• 分子式: C8H12N2O4S
• 平均质量: 232.25688
• 单一同位素质量: 232.05177787
• SMILES: N1C(=O)NC(C1=O)CSCC(=O)OCC
• Canonical SMILES: CCOC(=O)CSCC1NC(=O)NC1=O
• InChI: InChI=1S/C8H12N2O4S/c1-2-14-6(11)4-15-3-5-7(12)10-8(13)9-5/h5H,2-4H2,1H3,(H2,9,10,12,13)
• InChIKey: IQUNGCUKBSLBCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[(2,5-dioxoimidazolidin-4-yl)methyl]sulfanyl}acetate
• IUPAC传统名: ethyl 2-{[(2,5-dioxoimidazolidin-4-yl)methyl]sulfanyl}acetate

登记号

• PubChem SID: 164238691
• PubChem CID: 45490406

理论计算性质

• Acid pKa: 9.624324
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.77657586
• LogD (pH = 7.4): -0.7790973
• Log P: -0.7765436
• 摩尔折射率: 53.6672 cm^3
• 极化性: 21.159996 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds