(E)-(2-methanesulfinyl-2-methylpropylidene)amino N-(2H3)methylcarbamate

• ChemBase编号: 159633
• 分子式: C7H14N2O3S
• 平均质量: 206.26266
• 单一同位素质量: 206.07251332
• SMILES: C(/C=N/OC(=O)NC)(S(=O)C)(C)C
• Canonical SMILES: CNC(=O)O/N=C/C(S(=O)C)(C)C
• InChI: InChI=1S/C7H14N2O3S/c1-7(2,13(4)11)5-9-12-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+
• InChIKey: BXPMAGSOWXBZHS-WEVVVXLNSA-N

名称和登记号

名称

• IUPAC标准名: (E)-(2-methanesulfinyl-2-methylpropylidene)amino N-(^2H₃)methylcarbamate
• IUPAC传统名: (E)-(2-methanesulfinyl-2-methylpropylidene)amino N-(^2H₃)methylcarbamate
• 别名: 2-Methyl-2-(methylsulfinyl)propanal O-[(Methylamino-d3)carbonyl]oxime; 2-Methyl-2-(methylsulfinyl)propionaldehyde O-(Methylcarbamoyl-d3)oxime; Temik-d3 Sulfoxide; Aldicarb-d3 Sulfoxide

登记号

• PubChem SID: 162253768
• PubChem CID: 71313072

理论计算性质

• Acid pKa: 13.768194
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.58791715
• LogD (pH = 7.4): -0.58789796
• Log P: -0.58789754
• 摩尔折射率: 51.555 cm^3
• 极化性: 19.955545 Å^3
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A514667

Labelled Aldicarb Sulfoxide (A514665). Aldicarb Sulfoxide is an analog of Aldicarb (A514650) detected in agricultural products as pesticide residue.

参考文献

• Ashby, J., et al.: Environ. Mutagen., 7, 919 (1985)
• Ashby, J., et al.: Mutat. Res., 257, 229 (1985)
• Kazius, J., et al.: J. Med. Chem., 48, 312 (1985)
• Benigni, R., et al.: Mutagenesis, 25, 335 (1985)