4-methoxy-3-[(pyridin-2-ylsulfanyl)methyl]benzaldehyde

• ChemBase ID: 120383
• Molecular Formular: C14H13NO2S
• Molecular Mass: 259.32352
• Monoisotopic Mass: 259.06669966
• SMILES: c1(c(ccc(c1)C=O)OC)CSc1ncccc1
• Canonical SMILES: O=Cc1ccc(c(c1)CSc1ccccn1)OC
• InChI: InChI=1S/C14H13NO2S/c1-17-13-6-5-11(9-16)8-12(13)10-18-14-4-2-3-7-15-14/h2-9H,10H2,1H3
• InChIKey: ZNIMAFXWOSZUPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-[(pyridin-2-ylsulfanyl)methyl]benzaldehyde
• IUPAC Traditional name: 4-methoxy-3-[(pyridin-2-ylsulfanyl)methyl]benzaldehyde
• Synonyms: 4-methoxy-3-[(pyridin-2-ylsulfanyl)methyl]benzaldehyde; 4-methoxy-3-((pyridin-2-ylthio)methyl)benzaldehyde

Database IDs

• MDL Number: MFCD01114949
• PubChem SID: 162214736
• PubChem CID: 673663

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.150556
• LogD (pH = 7.4): 3.1537337
• Log P: 3.1537743
• Molar Refractivity: 74.6825 cm^3
• Polarizability: 28.332012 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.989

Product Information

• Purity: 95%