2-[(dimethylamino)methylidene]-5-(thiophen-2-yl)cyclohexane-1,3-dione

• ChemBase ID: 124000
• Molecular Formular: C13H15NO2S
• Molecular Mass: 249.3287
• Monoisotopic Mass: 249.08234973
• SMILES: C\1(=C\N(C)C)/C(=O)CC(c2sccc2)CC1=O
• Canonical SMILES: CN(/C=C/1\C(=O)CC(CC1=O)c1cccs1)C
• InChI: InChI=1S/C13H15NO2S/c1-14(2)8-10-11(15)6-9(7-12(10)16)13-4-3-5-17-13/h3-5,8-9H,6-7H2,1-2H3/b10-8-
• InChIKey: QKHSAKMCQUWJQT-NTMALXAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylamino)methylidene]-5-(thiophen-2-yl)cyclohexane-1,3-dione
• IUPAC Traditional name: 2-[(dimethylamino)methylidene]-5-(thiophen-2-yl)cyclohexane-1,3-dione
• Synonyms: 2-((dimethylamino)methylene)-5-(thiophen-2-yl)cyclohexane-1,3-dione

Database IDs

• PubChem SID: 162218353
• PubChem CID: 30033378

CALCULATED PROPERTIES

• Acid pKa: 17.290173
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1674888
• LogD (pH = 7.4): 2.1936145
• Log P: 2.193958
• Molar Refractivity: 68.6335 cm^3
• Polarizability: 25.878214 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true