N,N-dipropyl[(2H7)propylsulfanyl]formamide

• ChemBase编号: 179449
• 分子式: C10H21NOS
• 平均质量: 203.34484
• 单一同位素质量: 203.1343853
• SMILES: C(CSC(=O)N(CCC)CCC)C
• Canonical SMILES: CCCSC(=O)N(CCC)CCC
• InChI: InChI=1S/C10H21NOS/c1-4-7-11(8-5-2)10(12)13-9-6-3/h4-9H2,1-3H3
• InChIKey: OKUGPJPKMAEJOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dipropyl[(^2H₇)propylsulfanyl]formamide
• IUPAC传统名: N,N-dipropyl(^2H₇)propylsulfanylformamide
• 别名: N,N-Dipropylcarbamothioic Acid S-(Propyl-d7) Ester; Dipropylthiocarbamic Acid S-(Propyl-d7) Ester; PPTC-d7; Perbulate-d7; (Propyl-d7) Dipropylthiolcarbamate; R-1607-d7; S-(Propyl-d7) Dipropylthiocarbamate; S-n-(Propyl-d7) N,N-Dipropylthiocarbamate; Vanalate-d7; Vernam-d7; Vernolate-d7

登记号

• PubChem SID: 164235359
• PubChem CID: 71752922

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.3251975
• LogD (pH = 7.4): 3.3251975
• Log P: 3.3251975
• 摩尔折射率: 60.0456 cm^3
• 极化性: 23.457664 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - V128702

Labelled Vernolate (V128700). Vernolate is used as pesticide.

参考文献

• Paya, P., et al.: Anal. Bioanal. Chem., 389, 1697 (2007)
• Anastassiades, M., et al.: Pesticide Chemistry, 439 (2007)