4-(3-methyl-1-benzothiophen-2-yl)but-3-en-2-one

• ChemBase ID: 83223
• Molecular Formular: C13H12OS
• Molecular Mass: 216.29878
• Monoisotopic Mass: 216.060886
• SMILES: s1c(c(c2ccccc12)C)/C=C/C(=O)C
• Canonical SMILES: CC(=O)/C=C/c1sc2c(c1C)cccc2
• InChI: InChI=1S/C13H12OS/c1-9(14)7-8-12-10(2)11-5-3-4-6-13(11)15-12/h3-8H,1-2H3
• InChIKey: WJERVYGWRAEGNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-1-benzothiophen-2-yl)but-3-en-2-one
• IUPAC Traditional name: 4-(3-methyl-1-benzothiophen-2-yl)but-3-en-2-one
• Synonyms: 4-(3-methylbenzo[b]thiophen-2-yl)but-3-en-2-one

Database IDs

• MDL Number: MFCD00178900
• PubChem SID: 162070342
• PubChem CID: 5709125

CALCULATED PROPERTIES

• Acid pKa: 19.77981
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9875975
• LogD (pH = 7.4): 3.9875975
• Log P: 3.9875975
• Molar Refractivity: 64.7764 cm^3
• Polarizability: 25.5573 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true