5-(pyridin-2-ylsulfanyl)furan-2-carbaldehyde

• ChemBase ID: 30165
• Molecular Formular: C10H7NO2S
• Molecular Mass: 205.23308
• Monoisotopic Mass: 205.01974947
• SMILES: c1(oc(cc1)C=O)Sc1ncccc1
• Canonical SMILES: O=Cc1ccc(o1)Sc1ccccn1
• InChI: InChI=1S/C10H7NO2S/c12-7-8-4-5-10(13-8)14-9-3-1-2-6-11-9/h1-7H
• InChIKey: NWJZBQDKKLHSBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-2-ylsulfanyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(pyridin-2-ylsulfanyl)furan-2-carbaldehyde
• Synonyms: 5-(Pyridin-2-ylsulfanyl)-furan-2-carbaldehyde; 5-(2-pyridinylsulfanyl)-2-furaldehyde

Database IDs

• CAS Number: 709635-68-7
• MDL Number: MFCD00462887
• PubChem SID: 160993472
• PubChem CID: 2794784

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4005945
• LogD (pH = 7.4): 2.4008176
• Log P: 2.4008205
• Molar Refractivity: 55.1269 cm^3
• Polarizability: 20.863323 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%