4-(pyridin-2-ylsulfanyl)benzaldehyde

• ChemBase ID: 240695
• Molecular Formular: C12H9NOS
• Molecular Mass: 215.27096
• Monoisotopic Mass: 215.04048491
• SMILES: c1(ncccc1)Sc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)Sc1ccccn1
• InChI: InChI=1S/C12H9NOS/c14-9-10-4-6-11(7-5-10)15-12-3-1-2-8-13-12/h1-9H
• InChIKey: DAWWZCAPLXRJDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-2-ylsulfanyl)benzaldehyde
• IUPAC Traditional name: 4-(pyridin-2-ylsulfanyl)benzaldehyde
• Synonyms: 4-(pyridin-2-ylsulfanyl)benzaldehyde

Database IDs

• MDL Number: MFCD18887757
• PubChem SID: 164296605
• PubChem CID: 13392576

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2505329
• LogD (pH = 7.4): 3.2512734
• Log P: 3.2512827
• Molar Refractivity: 63.4827 cm^3
• Polarizability: 23.968645 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.957

Product Information

• Purity: 95%