5-(1H-1,3-benzodiazol-2-ylsulfanyl)furan-2-carbaldehyde

• ChemBase ID: 12960
• Molecular Formular: C12H8N2O2S
• Molecular Mass: 244.26912
• Monoisotopic Mass: 244.03064851
• SMILES: c1(nc2c([nH]1)cccc2)Sc1oc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(o1)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C12H8N2O2S/c15-7-8-5-6-11(16-8)17-12-13-9-3-1-2-4-10(9)14-12/h1-7H,(H,13,14)
• InChIKey: CATAEVIKQDVMNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,3-benzodiazol-2-ylsulfanyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(1H-1,3-benzodiazol-2-ylsulfanyl)furan-2-carbaldehyde
• Synonyms: 5-(1H-Benzoimidazol-2-ylsulfanyl)-furan-2-carbaldehyde

Database IDs

• CAS Number: 39689-08-2
• MDL Number: MFCD00442014
• PubChem SID: 160976267
• PubChem CID: 698427

CALCULATED PROPERTIES

• Acid pKa: 9.801619
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.987878
• LogD (pH = 7.4): 2.992951
• Log P: 2.9945436
• Molar Refractivity: 65.3541 cm^3
• Polarizability: 26.069597 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false