(5-chlorothiophen-2-yl)(thiophen-2-yl)methanone

• ChemBase ID: 251921
• Molecular Formular: C9H5ClOS2
• Molecular Mass: 228.7184
• Monoisotopic Mass: 227.94703446
• SMILES: c1(sc(cc1)Cl)C(=O)c1sccc1
• Canonical SMILES: Clc1ccc(s1)C(=O)c1cccs1
• InChI: InChI=1S/C9H5ClOS2/c10-8-4-3-7(13-8)9(11)6-2-1-5-12-6/h1-5H
• InChIKey: WGQLWZCNXNCNKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chlorothiophen-2-yl)(thiophen-2-yl)methanone
• IUPAC Traditional name: (5-chlorothiophen-2-yl)(thiophen-2-yl)methanone
• Synonyms: (5-chlorothien-2-yl)(thien-2-yl)methanone

Database IDs

• MDL Number: MFCD07782696
• PubChem SID: 164307831
• PubChem CID: 8893250

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0284023
• LogD (pH = 7.4): 4.0284023
• Log P: 4.0284023
• Molar Refractivity: 54.378 cm^3
• Polarizability: 21.310356 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.39

Product Information

• Purity: 95%