(Z)-N'-hydroxy-2-(methylsulfanyl)ethenimidamide

• ChemBase ID: 59240
• Molecular Formular: C3H8N2OS
• Molecular Mass: 120.17342
• Monoisotopic Mass: 120.03573389
• SMILES: C(/C(=N/O)/N)SC
• Canonical SMILES: CSC/C(=N/O)/N
• InChI: InChI=1S/C3H8N2OS/c1-7-2-3(4)5-6/h6H,2H2,1H3,(H2,4,5)
• InChIKey: QHRNIKHIMLFEKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2-(methylsulfanyl)ethenimidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-2-(methylsulfanyl)ethenimidamide
• Synonyms: (1Z)-N'-Hydroxy-2-(methylthio)ethanimidamide

Database IDs

• CAS Number: 104608-67-5
• MDL Number: MFCD09842259
• PubChem SID: 162064003
• PubChem CID: 9648477

CALCULATED PROPERTIES

• Acid pKa: 11.175528
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4115354
• LogD (pH = 7.4): -0.35098755
• Log P: -0.35006726
• Molar Refractivity: 30.8899 cm^3
• Polarizability: 11.907387 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false