5-({[(2,5-dioxoimidazolidin-4-yl)methyl]disulfanyl}methyl)imidazolidine-2,4-dione

• ChemBase编号: 81539
• 分子式: C8H10N4O4S2
• 平均质量: 290.3194
• 单一同位素质量: 290.01434682
• SMILES: N1C(=O)NC(C1=O)CSSCC1C(=O)NC(=O)N1
• Canonical SMILES: O=C1NC(=O)NC1CSSCC1NC(=O)NC1=O
• InChI: InChI=1S/C8H10N4O4S2/c13-5-3(9-7(15)11-5)1-17-18-2-4-6(14)12-8(16)10-4/h3-4H,1-2H2,(H2,9,11,13,15)(H2,10,12,14,16)
• InChIKey: UIYAHRZHPCKKEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(2,5-dioxoimidazolidin-4-yl)methyl]disulfanyl}methyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-({[(2,5-dioxoimidazolidin-4-yl)methyl]disulfanyl}methyl)imidazolidine-2,4-dione
• 别名: 5-({[(2,5-dioxoimidazolidin-4-yl)methyl]dithio}methyl)imidazolidine-2,4-dione; 5-({[(2,5-dioxo-4-imidazolidinyl)methyl]dithio}methyl)imidazolidine-2,4-dione

登记号

• MDL号: MFCD00210845
• PubChem SID: 162068658
• PubChem CID: 225089

理论计算性质

• Acid pKa: 9.317026
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.9784395
• LogD (pH = 7.4): -1.9835557
• Log P: -1.978374
• 摩尔折射率: 64.9572 cm^3
• 极化性: 25.298225 Å^3
• 极化表面积: 116.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -2.105

产品相关信息

• 纯度: 95%