1-[3-methoxy-4-(methylsulfanyl)phenyl]ethan-1-one

• ChemBase ID: 265826
• Molecular Formular: C10H12O2S
• Molecular Mass: 196.26608
• Monoisotopic Mass: 196.05580062
• SMILES: c1(cc(c(cc1)SC)OC)C(=O)C
• Canonical SMILES: COc1cc(ccc1SC)C(=O)C
• InChI: InChI=1S/C10H12O2S/c1-7(11)8-4-5-10(13-3)9(6-8)12-2/h4-6H,1-3H3
• InChIKey: QZQBQPARTIDLKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-methoxy-4-(methylsulfanyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-methoxy-4-(methylsulfanyl)phenyl]ethanone
• Synonyms: 1-[3-methoxy-4-(methylsulfanyl)phenyl]ethan-1-one

Database IDs

• MDL Number: MFCD15209556
• PubChem SID: 164321736
• PubChem CID: 47002527

CALCULATED PROPERTIES

• Acid pKa: 15.989182
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.001439
• LogD (pH = 7.4): 2.001439
• Log P: 2.001439
• Molar Refractivity: 55.6829 cm^3
• Polarizability: 21.468014 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 1.994

Product Information

• Purity: 95%