2-hydroxy-1,2-bis(thiophen-2-yl)ethan-1-one

• ChemBase ID: 79366
• Molecular Formular: C10H8O2S2
• Molecular Mass: 224.29932
• Monoisotopic Mass: 223.9965715
• SMILES: s1c(ccc1)C(=O)C(c1cccs1)O
• Canonical SMILES: O=C(C(c1cccs1)O)c1cccs1
• InChI: InChI=1S/C10H8O2S2/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6,9,11H
• InChIKey: OGWZIOZTPNLTCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1,2-bis(thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 2-hydroxy-1,2-bis(thiophen-2-yl)ethanone
• Synonyms: 2-hydroxy-1,2-di(2-thienyl)ethan-1-one; 2-hydroxy-1,2-dithien-2-ylethanone; 2-Hydroxy-1,2-di-2-thienylethanone; alpha-Hydroxy 2-thenyl 2-thienyl ketone; 2,2'-Thenoin; 2-羟基-1,2-二(2-噻吩基)乙烷-1-酮

Database IDs

• CAS Number: 27761-02-0
• MDL Number: MFCD00022505
• PubChem SID: 162044129
• PubChem CID: 2734800

CALCULATED PROPERTIES

• Acid pKa: 11.002984
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.475836
• LogD (pH = 7.4): 2.4757292
• Log P: 2.4758375
• Molar Refractivity: 56.3007 cm^3
• Polarizability: 21.647923 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-107°C; 109 - 111°C
• Hydrophobicity(logP): 1.801

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 97%