5-(thiophen-2-yl)cyclohexane-1,3-dione

• ChemBase ID: 59522
• Molecular Formular: C10H10O2S
• Molecular Mass: 194.2502
• Monoisotopic Mass: 194.04015056
• SMILES: c1(C2CC(=O)CC(=O)C2)sccc1
• Canonical SMILES: O=C1CC(=O)CC(C1)c1cccs1
• InChI: InChI=1S/C10H10O2S/c11-8-4-7(5-9(12)6-8)10-2-1-3-13-10/h1-3,7H,4-6H2
• InChIKey: GABNRVGIJFLKAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiophen-2-yl)cyclohexane-1,3-dione
• IUPAC Traditional name: 5-(thiophen-2-yl)cyclohexane-1,3-dione
• Synonyms: 5-(2-Thienyl)cyclohexane-1,3-dione

Database IDs

• CAS Number: 23994-65-2
• MDL Number: MFCD00104792
• PubChem SID: 162064285
• PubChem CID: 573685

CALCULATED PROPERTIES

• Acid pKa: 8.570131
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1542463
• LogD (pH = 7.4): 2.126231
• Log P: 2.1546154
• Molar Refractivity: 50.5511 cm^3
• Polarizability: 19.471767 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false