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

• ChemBase ID: 159633
• Molecular Formular: C7H14N2O3S
• Molecular Mass: 206.26266
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-(2-methanesulfinyl-2-methylpropylidene)amino N-(^2H₃)methylcarbamate
• IUPAC Traditional name: (E)-(2-methanesulfinyl-2-methylpropylidene)amino N-(^2H₃)methylcarbamate
• Synonyms: 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

Database IDs

• PubChem SID: 162253768
• PubChem CID: 71313072

CALCULATED PROPERTIES

• Acid pKa: 13.768194
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.58791715
• LogD (pH = 7.4): -0.58789796
• Log P: -0.58789754
• Molar Refractivity: 51.555 cm^3
• Polarizability: 19.955545 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A514667

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

REFERENCES

• 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)