3-benzyl-2,6-diphenyl-2H-thiopyran-5-carbaldehyde

• ChemBase ID: 25202
• Molecular Formular: C25H20OS
• Molecular Mass: 368.4907
• Monoisotopic Mass: 368.12348626
• SMILES: S1C(=C(C=C(C1c1ccccc1)Cc1ccccc1)C=O)c1ccccc1
• Canonical SMILES: O=CC1=C(SC(C(=C1)Cc1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H20OS/c26-18-23-17-22(16-19-10-4-1-5-11-19)24(20-12-6-2-7-13-20)27-25(23)21-14-8-3-9-15-21/h1-15,17-18,24H,16H2
• InChIKey: SFSKQPYRTXDREW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-2,6-diphenyl-2H-thiopyran-5-carbaldehyde
• IUPAC Traditional name: 5-benzyl-2,6-diphenyl-6H-thiopyran-3-carbaldehyde
• Synonyms: 3-Benzyl-2,6-diphenyl-2H-thiopyran-5-carbaldehyde

Database IDs

• MDL Number: MFCD01366867
• PubChem SID: 160988509
• PubChem CID: 624017

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.683437
• LogD (pH = 7.4): 5.683437
• Log P: 5.683437
• Molar Refractivity: 116.3531 cm^3
• Polarizability: 44.527763 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false