1-(5-chlorothiophen-2-yl)-3-methylbutan-1-one

• ChemBase ID: 120933
• Molecular Formular: C9H11ClOS
• Molecular Mass: 202.70104
• Monoisotopic Mass: 202.02191365
• SMILES: c1(sc(cc1)Cl)C(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)c1ccc(s1)Cl)C
• InChI: InChI=1S/C9H11ClOS/c1-6(2)5-7(11)8-3-4-9(10)12-8/h3-4,6H,5H2,1-2H3
• InChIKey: JQLYYCHEETWQFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chlorothiophen-2-yl)-3-methylbutan-1-one
• IUPAC Traditional name: 1-(5-chlorothiophen-2-yl)-3-methylbutan-1-one
• Synonyms: 1-(5-chlorothiophen-2-yl)-3-methylbutan-1-one

Database IDs

• PubChem SID: 162215286
• PubChem CID: 43161053

CALCULATED PROPERTIES

• Acid pKa: 16.700287
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6459389
• LogD (pH = 7.4): 3.6459389
• Log P: 3.6459389
• Molar Refractivity: 51.0919 cm^3
• Polarizability: 20.209759 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true