4-(phenylsulfanyl)-2,5-dihydrofuran-2-one

• ChemBase ID: 65073
• Molecular Formular: C10H8O2S
• Molecular Mass: 192.23432
• Monoisotopic Mass: 192.0245005
• SMILES: C1C(=CC(=O)O1)Sc1ccccc1
• Canonical SMILES: O=C1OCC(=C1)Sc1ccccc1
• InChI: InChI=1S/C10H8O2S/c11-10-6-9(7-12-10)13-8-4-2-1-3-5-8/h1-6H,7H2
• InChIKey: CQRLKSIDKBTDRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(phenylsulfanyl)-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 4-(phenylsulfanyl)-5H-furan-2-one
• Synonyms: 4-(Phenylthio)-2(5H)-furanone

Database IDs

• CAS Number: 57061-30-0
• MDL Number: MFCD14702525
• PubChem SID: 162030812
• PubChem CID: 10997856

CALCULATED PROPERTIES

• Acid pKa: 5.307389
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7370247
• LogD (pH = 7.4): 0.1057666
• Log P: 2.1441758
• Molar Refractivity: 53.8429 cm^3
• Polarizability: 20.536428 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%