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

• ChemBase ID: 78645
• Molecular Formular: C11H8OS2
• Molecular Mass: 220.31062
• Monoisotopic Mass: 220.00165688
• SMILES: s1cc(C(=O)/C=C/c2cscc2)cc1
• Canonical SMILES: O=C(c1cscc1)/C=C/c1cscc1
• InChI: InChI=1S/C11H8OS2/c12-11(10-4-6-14-8-10)2-1-9-3-5-13-7-9/h1-8H
• InChIKey: AVXNUVHHGJELRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01935070
• PubChem SID: 162043408
• PubChem CID: 5467682

CALCULATED PROPERTIES

• Acid pKa: 15.924966
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4512093
• LogD (pH = 7.4): 3.4512093
• Log P: 3.4512093
• Molar Refractivity: 61.0886 cm^3
• Polarizability: 22.646746 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true