4-[5-(methylsulfanyl)thiophen-2-yl]but-3-en-2-one

• ChemBase ID: 86390
• Molecular Formular: C9H10OS2
• Molecular Mass: 198.3051
• Monoisotopic Mass: 198.01730694
• SMILES: s1c(ccc1/C=C/C(=O)C)SC
• Canonical SMILES: CSc1ccc(s1)/C=C/C(=O)C
• InChI: InChI=1S/C9H10OS2/c1-7(10)3-4-8-5-6-9(11-2)12-8/h3-6H,1-2H3
• InChIKey: FHFFGJSNNRDCMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(methylsulfanyl)thiophen-2-yl]but-3-en-2-one
• IUPAC Traditional name: 4-[5-(methylsulfanyl)thiophen-2-yl]but-3-en-2-one
• Synonyms: 4-[5-(methylthio)-2-thienyl]but-3-en-2-one

Database IDs

• MDL Number: MFCD02090380
• PubChem SID: 162073506
• PubChem CID: 5712629

CALCULATED PROPERTIES

• Acid pKa: 19.801157
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1728063
• LogD (pH = 7.4): 3.1728063
• Log P: 3.1728063
• Molar Refractivity: 55.4197 cm^3
• Polarizability: 21.150064 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true