1-(2-chlorophenyl)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-en-1-one

• ChemBase ID: 83227
• Molecular Formular: C18H13ClOS
• Molecular Mass: 312.81322
• Monoisotopic Mass: 312.03756372
• SMILES: s1c(c(c2ccccc12)C)/C=C/C(=O)c1ccccc1Cl
• Canonical SMILES: O=C(c1ccccc1Cl)/C=C/c1sc2c(c1C)cccc2
• InChI: InChI=1S/C18H13ClOS/c1-12-13-6-3-5-9-18(13)21-17(12)11-10-16(20)14-7-2-4-8-15(14)19/h2-11H,1H3
• InChIKey: DMJNUABMPQFINW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: 1-(2-chlorophenyl)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-en-1-one
• Synonyms: 1-(2-chlorophenyl)-3-(3-methylbenzo[b]thiophen-2-yl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00107260
• PubChem SID: 162070346
• PubChem CID: 5709128

CALCULATED PROPERTIES

• Acid pKa: 15.2487135
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.0162554
• LogD (pH = 7.4): 6.0162554
• Log P: 6.0162554
• Molar Refractivity: 89.8472 cm^3
• Polarizability: 35.148582 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false