1-(3-methoxy-4-sulfanylphenyl)ethan-1-one

• ChemBase ID: 236851
• Molecular Formular: C9H10O2S
• Molecular Mass: 182.2395
• Monoisotopic Mass: 182.04015056
• SMILES: c1(cc(c(cc1)S)OC)C(=O)C
• Canonical SMILES: COc1cc(ccc1S)C(=O)C
• InChI: InChI=1S/C9H10O2S/c1-6(10)7-3-4-9(12)8(5-7)11-2/h3-5,12H,1-2H3
• InChIKey: JSWOOQQBQYKDEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxy-4-sulfanylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-methoxy-4-sulfanylphenyl)ethanone
• Synonyms: 1-(3-methoxy-4-sulfanylphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD22565846
• PubChem SID: 164292761
• PubChem CID: 4713178

CALCULATED PROPERTIES

• Acid pKa: 5.7412105
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2787099
• LogD (pH = 7.4): 0.23090243
• Log P: 1.4664292
• Molar Refractivity: 50.9338 cm^3
• Polarizability: 19.624939 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 2.268

Product Information

• Purity: 95%