2-chloro-1-(4,5-dichlorothiophen-2-yl)ethan-1-one

• ChemBase ID: 86116
• Molecular Formular: C6H3Cl3OS
• Molecular Mass: 229.51142
• Monoisotopic Mass: 227.89701876
• SMILES: s1c(cc(c1Cl)Cl)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1sc(c(c1)Cl)Cl
• InChI: InChI=1S/C6H3Cl3OS/c7-2-4(10)5-1-3(8)6(9)11-5/h1H,2H2
• InChIKey: OUAXIWPMWPAZMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(4,5-dichlorothiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(4,5-dichlorothiophen-2-yl)ethanone
• Synonyms: 2-chloro-1-(4,5-dichloro-2-thienyl)ethan-1-one

Database IDs

• CAS Number: 64218-50-4
• MDL Number: MFCD02090184
• PubChem SID: 162073232
• PubChem CID: 2797646

CALCULATED PROPERTIES

• Acid pKa: 14.013021
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3552039
• LogD (pH = 7.4): 3.3552036
• Log P: 3.3552039
• Molar Refractivity: 46.8734 cm^3
• Polarizability: 18.661592 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true