4-chloro-1-(5-chlorothiophen-2-yl)butan-1-one

• ChemBase ID: 120885
• Molecular Formular: C8H8Cl2OS
• Molecular Mass: 223.11952
• Monoisotopic Mass: 221.96729124
• SMILES: s1c(ccc1Cl)C(=O)CCCCl
• Canonical SMILES: ClCCCC(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C8H8Cl2OS/c9-5-1-2-6(11)7-3-4-8(10)12-7/h3-4H,1-2,5H2
• InChIKey: UCUZXTXTUIDFFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-(5-chlorothiophen-2-yl)butan-1-one
• IUPAC Traditional name: 4-chloro-1-(5-chlorothiophen-2-yl)butan-1-one
• Synonyms: 4-chloro-1-(5-chlorothiophen-2-yl)butan-1-one

Database IDs

• PubChem SID: 162215238
• PubChem CID: 13091616

CALCULATED PROPERTIES

• Acid pKa: 14.81671
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.276833
• LogD (pH = 7.4): 3.276833
• Log P: 3.276833
• Molar Refractivity: 51.523 cm^3
• Polarizability: 20.272423 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true