5-(thiophen-2-yl)thiolan-3-one

• ChemBase ID: 82701
• Molecular Formular: C8H8OS2
• Molecular Mass: 184.27852
• Monoisotopic Mass: 184.00165688
• SMILES: S1C(c2cccs2)CC(=O)C1
• Canonical SMILES: O=C1CSC(C1)c1cccs1
• InChI: InChI=1S/C8H8OS2/c9-6-4-8(11-5-6)7-2-1-3-10-7/h1-3,8H,4-5H2
• InChIKey: GSSLTFJARJISDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiophen-2-yl)thiolan-3-one
• IUPAC Traditional name: 5-(thiophen-2-yl)thiolan-3-one
• Synonyms: 2,3-Dihydro-2,2'-bithiophen-4(5H)-one; 5-(Thien-2-yl)tetrahydrothiophen-3-one

Database IDs

• CAS Number: 108372-48-1
• MDL Number: MFCD00052287
• PubChem SID: 162069820
• PubChem CID: 2778973

CALCULATED PROPERTIES

• Acid pKa: 17.970633
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1477618
• LogD (pH = 7.4): 2.1477618
• Log P: 2.1477618
• Molar Refractivity: 48.1634 cm^3
• Polarizability: 18.765478 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-58°C

Safety Information

• Storage Warning: Irritant