(Z)-N-[1-(methylsulfanyl)ethylidene]hydroxylamine

• ChemBase ID: 172856
• Molecular Formular: C3H7NOS
• Molecular Mass: 105.15878
• Monoisotopic Mass: 105.02483485
• SMILES: O/N=C(/C)\SC
• Canonical SMILES: C/C(=N/O)/SC
• InChI: InChI=1S/C3H7NOS/c1-3(4-5)6-2/h5H,1-2H3/b4-3-
• InChIKey: TYEVWCPZVQACAE-ARJAWSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N-[1-(methylsulfanyl)ethylidene]hydroxylamine
• IUPAC Traditional name: (Z)-N-[1-(methylsulfanyl)ethylidene]hydroxylamine
• Synonyms: N-Hydroxyethanimidothioic Acid Methyl Ester; 1-(Methylthio)acetaldehyde Oxime; 1-(Methylthio)acetaldoxime; Methyl N-Hydroxyacetimidothioate; Methyl N-Hydroxyethanimidothioate; Methyl Thioacetohydroxamate; S-Methyl N-Hydroxythioacetimidate; Methomyl Oxime

Database IDs

• CAS Number: 13749-94-5
• PubChem SID: 164228766
• PubChem CID: 6391575

CALCULATED PROPERTIES

• Acid pKa: 10.492707
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6865656
• LogD (pH = 7.4): 0.68630713
• Log P: 0.6866576
• Molar Refractivity: 27.5302 cm^3
• Polarizability: 10.776897 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 88-90°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - M260540

A metabolite of Methomyl, a carbamate pesticide, in post-mortem samples.

REFERENCES

• Harvey, J., Jr., et al.: J. Agric. Food Chem., 21, 781 (1973)
• Pereira, W., et al.: Environ. Sci. Technol., 24, 1400 (1973)