1-(4-chlorophenyl)-3-(thiophen-2-yl)prop-2-en-1-one

• ChemBase ID: 85482
• Molecular Formular: C13H9ClOS
• Molecular Mass: 248.72796
• Monoisotopic Mass: 248.00626359
• SMILES: s1c(ccc1)/C=C/C(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)/C=C/c1cccs1
• InChI: InChI=1S/C13H9ClOS/c14-11-5-3-10(4-6-11)13(15)8-7-12-2-1-9-16-12/h1-9H
• InChIKey: JOYGXTIHTHBSOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3-(thiophen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: 1-(4-chlorophenyl)-3-(thiophen-2-yl)prop-2-en-1-one
• Synonyms: 1-(4-chlorophenyl)-3-(2-thienyl)prop-2-en-1-one

Database IDs

• CAS Number: 6028-91-7
• MDL Number: MFCD00052383
• PubChem SID: 162072598
• PubChem CID: 5376057

CALCULATED PROPERTIES

• Acid pKa: 15.624695
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4072514
• LogD (pH = 7.4): 4.4072514
• Log P: 4.4072514
• Molar Refractivity: 68.5717 cm^3
• Polarizability: 25.848969 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true