1-(5-phenylthiophen-2-yl)ethan-1-one

• ChemBase ID: 249555
• Molecular Formular: C12H10OS
• Molecular Mass: 202.2722
• Monoisotopic Mass: 202.04523594
• SMILES: s1c(ccc1c1ccccc1)C(=O)C
• Canonical SMILES: CC(=O)c1ccc(s1)c1ccccc1
• InChI: InChI=1S/C12H10OS/c1-9(13)11-7-8-12(14-11)10-5-3-2-4-6-10/h2-8H,1H3
• InChIKey: SPXBZAHGTSZQLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-phenylthiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-phenylthiophen-2-yl)ethanone
• Synonyms: 1-(5-phenylthien-2-yl)ethanone; 1-(5-Phenylthiophen-2-yl)ethanone

Database IDs

• CAS Number: 1665-41-4
• MDL Number: MFCD00159557
• PubChem SID: 164305465
• PubChem CID: 4962481

CALCULATED PROPERTIES

• Acid pKa: 15.01419
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.087706
• LogD (pH = 7.4): 3.087706
• Log P: 3.087706
• Molar Refractivity: 58.271 cm^3
• Polarizability: 23.71525 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 3.455

Product Information

• Purity: 95%; 95+%; 97%