1-[3-(thiophen-2-yl)phenyl]ethan-1-one

• ChemBase ID: 91773
• Molecular Formular: C12H10OS
• Molecular Mass: 202.2722
• Monoisotopic Mass: 202.04523594
• SMILES: s1c(ccc1)c1cccc(c1)C(=O)C
• Canonical SMILES: CC(=O)c1cccc(c1)c1cccs1
• InChI: InChI=1S/C12H10OS/c1-9(13)10-4-2-5-11(8-10)12-6-3-7-14-12/h2-8H,1H3
• InChIKey: NWYKXKHILRAKOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(thiophen-2-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(thiophen-2-yl)phenyl]ethanone
• Synonyms: 1-[3-(2-Thienyl)phenyl]ethanone

Database IDs

• MDL Number: MFCD04039157
• PubChem SID: 162078472
• PubChem CID: 4062688

CALCULATED PROPERTIES

• Acid pKa: 15.997325
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9552667
• LogD (pH = 7.4): 2.9552667
• Log P: 2.9552667
• Molar Refractivity: 58.4869 cm^3
• Polarizability: 23.695158 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant