4-(benzylsulfanyl)benzaldehyde

• ChemBase ID: 241346
• Molecular Formular: C14H12OS
• Molecular Mass: 228.30948
• Monoisotopic Mass: 228.060886
• SMILES: S(c1ccc(C=O)cc1)Cc1ccccc1
• Canonical SMILES: O=Cc1ccc(cc1)SCc1ccccc1
• InChI: InChI=1S/C14H12OS/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-10H,11H2
• InChIKey: NAEZWYYYMVTEIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzylsulfanyl)benzaldehyde
• IUPAC Traditional name: 4-(benzylsulfanyl)benzaldehyde
• Synonyms: 4-(benzylsulfanyl)benzaldehyde

Database IDs

• MDL Number: MFCD18887727
• PubChem SID: 164297256
• PubChem CID: 12842460

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9346604
• LogD (pH = 7.4): 3.9346604
• Log P: 3.9346604
• Molar Refractivity: 70.0627 cm^3
• Polarizability: 26.73434 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.738

Product Information

• Purity: 95%