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

• ChemBase ID: 81110
• Molecular Formular: C11H8OS2
• Molecular Mass: 220.31062
• Monoisotopic Mass: 220.00165688
• SMILES: s1c(ccc1)C(=O)/C=C/c1cccs1
• Canonical SMILES: O=C(c1cccs1)/C=C/c1cccs1
• InChI: InChI=1S/C11H8OS2/c12-10(11-4-2-8-14-11)6-5-9-3-1-7-13-9/h1-8H
• InChIKey: WCAGHDMFZMUUPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(thiophen-2-yl)prop-2-en-1-one; (2E)-1,3-bis(thiophen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: 1,3-bis(thiophen-2-yl)prop-2-en-1-one; (2E)-1,3-bis(thiophen-2-yl)prop-2-en-1-one
• Synonyms: 1,3-di(2-thienyl)prop-2-en-1-one; 1,3-Di-2-thienyl-2-propen-1-one; 1,3-二-2-噻吩基-2-丙烯基-1-酮

Database IDs

• CAS Number: 2309-48-0
• EC Number: 218-993-6
• MDL Number: MFCD00014530
• Beilstein Number: 143294
• PubChem SID: 162068229
• PubChem CID: 5463038

CALCULATED PROPERTIES

• Acid pKa: 14.505535
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.716088
• LogD (pH = 7.4): 3.716088
• Log P: 3.716088
• Molar Refractivity: 60.6568 cm^3
• Polarizability: 22.654995 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-100°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98+%