2,6-diphenyl-4H-thiopyran-4-one

• ChemBase ID: 158670
• Molecular Formular: C17H12OS
• Molecular Mass: 264.34158
• Monoisotopic Mass: 264.060886
• SMILES: c1ccc(cc1)c1cc(=O)cc(s1)c1ccccc1
• Canonical SMILES: O=c1cc(sc(c1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H12OS/c18-15-11-16(13-7-3-1-4-8-13)19-17(12-15)14-9-5-2-6-10-14/h1-12H
• InChIKey: ATWNDGSQGMSBJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diphenyl-4H-thiopyran-4-one
• IUPAC Traditional name: 2,6-diphenylthiopyran-4-one
• Synonyms: 2,6-Diphenyl-4H-thiopyran-4-one

Database IDs

• CAS Number: 1029-96-5
• MDL Number: MFCD00799527
• PubChem SID: 24868949; 162252806
• PubChem CID: 136817

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6633508
• LogD (pH = 7.4): 3.6633508
• Log P: 3.6633508
• Molar Refractivity: 83.4761 cm^3
• Polarizability: 31.272028 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-130 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C17H12OS

DETAILS

Sigma Aldrich - 454656

Packaging
500 mg in glass bottle