1-(2-chlorothiophen-3-yl)ethan-1-one

• ChemBase ID: 801551
• Molecular Formular: C6H5ClOS
• Molecular Mass: 160.6213
• Monoisotopic Mass: 159.97496346
• SMILES: C(=O)(C)c1c(scc1)Cl
• Canonical SMILES: CC(=O)c1ccsc1Cl
• InChI: InChI=1S/C6H5ClOS/c1-4(8)5-2-3-9-6(5)7/h2-3H,1H3
• InChIKey: ZLKHBAWNFOPUOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorothiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-chlorothiophen-3-yl)ethanone
• Synonyms: 1-(2-CHLOROTHIEN-3-YL)ETHANONE

CALCULATED PROPERTIES

• Acid pKa: 15.179325
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0813758
• LogD (pH = 7.4): 2.0813758
• Log P: 2.0813758
• Molar Refractivity: 37.5313 cm^3
• Polarizability: 14.7354145 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%