(E)-[3-(methylsulfanyl)butan-2-ylidene]amino N-(2H3)methylcarbamate

• ChemBase ID: 163160
• Molecular Formular: C7H14N2O2S
• Molecular Mass: 190.26326
• Monoisotopic Mass: 190.0775987
• SMILES: N(C(=O)O/N=C(/C(SC)C)\C)C
• Canonical SMILES: CSC(/C(=N/OC(=O)NC)/C)C
• InChI: InChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5+
• InChIKey: SFNPDDSJBGRXLW-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-[3-(methylsulfanyl)butan-2-ylidene]amino N-(^2H₃)methylcarbamate
• IUPAC Traditional name: (E)-[3-(methylsulfanyl)butan-2-ylidene]amino N-(^2H₃)methylcarbamate
• Synonyms: 3-(Methylthio)-2-butanone O-[(methyl-d3-amino)carbonyl]oxime; 3-(Methylthio)-2-butanone O-(methyl-d3-carbamoyl)oxime; Co 755-d3; Drawin 50; -d3 Drawin 755-d3; Butocarboxim-d3

Database IDs

• PubChem SID: 162257295
• PubChem CID: 71314336

CALCULATED PROPERTIES

• Acid pKa: 14.32958
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3310924
• LogD (pH = 7.4): 1.3311216
• Log P: 1.3311219
• Molar Refractivity: 49.7155 cm^3
• Polarizability: 19.349928 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B690567

Labelled Butocarboxim, a systematic selectively acting insecticide with anticholinesterasic activity. Butocarboxim is used to control sucking pests such as mites, aphids, white flies as well as bees in agriculture.

REFERENCES

• Arzone, A. et al.: Apic. Mod., 68, 37 (1977)
• Oetting, R.E. et al.: J. Georg. Entomol. Soc., 17, 433 (1977)
• Vilarem, G. et al.: J. Agric. Food Chem., 37, 173 (1977)