(E)-N'-hydroxy-2-(thiophen-2-yl)ethenimidamide

• ChemBase ID: 300052
• Molecular Formular: C6H8N2OS
• Molecular Mass: 156.20552
• Monoisotopic Mass: 156.03573389
• SMILES: c1cc(sc1)C/C(=N\O)/N
• Canonical SMILES: O/N=C(\Cc1cccs1)/N
• InChI: InChI=1S/C6H8N2OS/c7-6(8-9)4-5-2-1-3-10-5/h1-3,9H,4H2,(H2,7,8)
• InChIKey: LHSWRTYGIVUVHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxy-2-(thiophen-2-yl)ethenimidamide
• IUPAC Traditional name: (E)-N'-hydroxy-2-(thiophen-2-yl)ethenimidamide
• Synonyms: 2-(2-Thienyl)acetamidoxime

Database IDs

• CAS Number: 59174-12-8
• MDL Number: MFCD01571357

CALCULATED PROPERTIES

• Acid pKa: 11.036867
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6805238
• LogD (pH = 7.4): 0.78196543
• Log P: 0.7835793
• Molar Refractivity: 40.0215 cm^3
• Polarizability: 15.256396 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%