6-(thiophen-2-yl)-2H-pyran-2-one

• ChemBase ID: 180781
• Molecular Formular: C9H6O2S
• Molecular Mass: 178.20774
• Monoisotopic Mass: 178.00885043
• SMILES: c1(oc(=O)ccc1)c1sccc1
• Canonical SMILES: O=c1cccc(o1)c1cccs1
• InChI: InChI=1S/C9H6O2S/c10-9-5-1-3-7(11-9)8-4-2-6-12-8/h1-6H
• InChIKey: VFYDKIUQLRFDGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(thiophen-2-yl)-2H-pyran-2-one
• IUPAC Traditional name: 6-(thiophen-2-yl)pyran-2-one

Database IDs

• PubChem SID: 164236691
• PubChem CID: 927500

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9568084
• LogD (pH = 7.4): 1.9568084
• Log P: 1.9568084
• Molar Refractivity: 48.6685 cm^3
• Polarizability: 17.828728 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds