(5-ethylthiophen-2-yl)(phenyl)methanone

• ChemBase ID: 278098
• Molecular Formular: C13H12OS
• Molecular Mass: 216.29878
• Monoisotopic Mass: 216.060886
• SMILES: c1(sc(cc1)CC)C(=O)c1ccccc1
• Canonical SMILES: CCc1ccc(s1)C(=O)c1ccccc1
• InChI: InChI=1S/C13H12OS/c1-2-11-8-9-12(15-11)13(14)10-6-4-3-5-7-10/h3-9H,2H2,1H3
• InChIKey: KRUFIFKRFHMKHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-ethylthiophen-2-yl)(phenyl)methanone
• IUPAC Traditional name: (5-ethylthiophen-2-yl)(phenyl)methanone
• Synonyms: (5-ethylthiophen-2-yl)(phenyl)methanone

Database IDs

• MDL Number: MFCD09864875
• PubChem SID: 164334008
• PubChem CID: 19962462

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4359097
• LogD (pH = 7.4): 4.4359097
• Log P: 4.4359097
• Molar Refractivity: 63.1037 cm^3
• Polarizability: 24.247042 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.984

Product Information

• Purity: 95%