2,6-diphenylthian-4-one

• ChemBase ID: 311133
• Molecular Formular: C17H16OS
• Molecular Mass: 268.37334
• Monoisotopic Mass: 268.09218613
• SMILES: S1C(CC(=O)CC1c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1CC(SC(C1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H16OS/c18-15-11-16(13-7-3-1-4-8-13)19-17(12-15)14-9-5-2-6-10-14/h1-10,16-17H,11-12H2
• InChIKey: PPJHHCQGZVIWAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diphenylthian-4-one
• IUPAC Traditional name: 2,6-diphenylthian-4-one
• Synonyms: 2,6-diphenyltetrahydro-4H-thiopyran-4-one

Database IDs

• CAS Number: 37014-01-0
• MDL Number: MFCD01126780

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3599114
• LogD (pH = 7.4): 4.3599114
• Log P: 4.3599114
• Molar Refractivity: 80.1295 cm^3
• Polarizability: 31.574646 Å^3
• Polar Surface Area: 17.07 Å^2