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

• ChemBase ID: 86089
• Molecular Formular: C11H8OS2
• Molecular Mass: 220.31062
• Monoisotopic Mass: 220.00165688
• SMILES: s1c(ccc1)C(=O)/C=C/c1cscc1
• Canonical SMILES: O=C(c1cccs1)/C=C/c1ccsc1
• InChI: InChI=1S/C11H8OS2/c12-10(11-2-1-6-14-11)4-3-9-5-7-13-8-9/h1-8H
• InChIKey: BLXLKHPDMGGTDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00097537
• PubChem SID: 162073205
• PubChem CID: 5467683

CALCULATED PROPERTIES

• Acid pKa: 15.241857
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5836487
• LogD (pH = 7.4): 3.5836487
• Log P: 3.5836487
• Molar Refractivity: 60.8727 cm^3
• Polarizability: 22.650974 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true