N-[(3-methylthiophen-2-yl)methylidene]hydroxylamine

• ChemBase ID: 85978
• Molecular Formular: C6H7NOS
• Molecular Mass: 141.19088
• Monoisotopic Mass: 141.02483485
• SMILES: s1c(c(cc1)C)/C=N/O
• Canonical SMILES: O/N=C/c1sccc1C
• InChI: InChI=1S/C6H7NOS/c1-5-2-3-9-6(5)4-7-8/h2-4,8H,1H3
• InChIKey: ZZGCONMEXMLKLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methylthiophen-2-yl)methylidene]hydroxylamine; (E)-N-[(3-methylthiophen-2-yl)methylidene]hydroxylamine
• IUPAC Traditional name: N-[(3-methylthiophen-2-yl)methylidene]hydroxylamine; (E)-N-[(3-methylthiophen-2-yl)methylidene]hydroxylamine
• Synonyms: 3-Methylthiophene-2-carboxaldehyde oxime; 3-Methylthiophene-2-carbaldehyde oxime

Database IDs

• CAS Number: 41056-90-0
• MDL Number: MFCD00832733
• PubChem SID: 162073094
• PubChem CID: 9582895

CALCULATED PROPERTIES

• Acid pKa: 9.550571
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1214073
• LogD (pH = 7.4): 2.118482
• Log P: 2.1215308
• Molar Refractivity: 38.3948 cm^3
• Polarizability: 14.018186 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%