5-formylthiophene-2-carbonitrile

• ChemBase ID: 101662
• Molecular Formular: C6H3NOS
• Molecular Mass: 137.15912
• Monoisotopic Mass: 136.99353472
• SMILES: s1c(C#N)ccc1C=O
• Canonical SMILES: O=Cc1ccc(s1)C#N
• InChI: InChI=1S/C6H3NOS/c7-3-5-1-2-6(4-8)9-5/h1-2,4H
• InChIKey: PZIFYWVUYHMYOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-formylthiophene-2-carbonitrile
• IUPAC Traditional name: 5-formylthiophene-2-carbonitrile
• Synonyms: 5-formylthiophene-2-carbonitrile; 5-Cyano-2-thiophene carbaldehyde

Database IDs

• CAS Number: 21512-16-3
• MDL Number: MFCD09037804
• PubChem SID: 162088859
• PubChem CID: 12280004

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5871651
• LogD (pH = 7.4): 1.5871651
• Log P: 1.5871651
• Molar Refractivity: 35.0376 cm^3
• Polarizability: 12.786152 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.95

Product Information

• Purity: 95%; 95+%; 97%