(E)-N-[5-(2H3)methanesulfinyl(5,5-2H2)pentylidene]hydroxylamine

• ChemBase编号: 174259
• 分子式: C6H13NO2S
• 平均质量: 163.23792
• 单一同位素质量: 163.06669966
• SMILES: C(CCCS(=O)C)/C=N/O
• Canonical SMILES: O/N=C/CCCCS(=O)C
• InChI: InChI=1S/C6H13NO2S/c1-10(9)6-4-2-3-5-7-8/h5,8H,2-4,6H2,1H3/b7-5+
• InChIKey: VEGNBEIQGHBSNM-FNORWQNLSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N-[5-(^2H₃)methanesulfinyl(5,5-^2H₂)pentylidene]hydroxylamine
• IUPAC传统名: (E)-N-[5-(^2H₃)methanesulfinyl(5,5-^2H₂)pentylidene]hydroxylamine
• 别名: 5-Methylsulfinyl-pentanal-d5 Oxime

登记号

• PubChem SID: 164230169
• PubChem CID: 71750561

理论计算性质

• Acid pKa: 10.478376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9569975
• LogD (pH = 7.4): -0.9569544
• Log P: -0.95658696
• 摩尔折射率: 43.7339 cm^3
• 极化性: 16.84025 Å^3
• 极化表面积: 49.66 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

• 溶解度: Chloroform; Methanol
• 外观: Blue Syrup

详细说明

Toronto Research Chemicals - M326617

Intermediate in the synthesis of labelled Glucoraphanin.