2-[(4-methylphenyl)sulfanyl]-2-oxoethyl acetate

• ChemBase ID: 10540
• Molecular Formular: C11H12O3S
• Molecular Mass: 224.27618
• Monoisotopic Mass: 224.05071524
• SMILES: c1c(ccc(c1)C)SC(=O)COC(=O)C
• Canonical SMILES: CC(=O)OCC(=O)Sc1ccc(cc1)C
• InChI: InChI=1S/C11H12O3S/c1-8-3-5-10(6-4-8)15-11(13)7-14-9(2)12/h3-6H,7H2,1-2H3
• InChIKey: GQFFGLBZZMFEPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methylphenyl)sulfanyl]-2-oxoethyl acetate
• IUPAC Traditional name: 2-[(4-methylphenyl)sulfanyl]-2-oxoethyl acetate
• Synonyms: S-(2-Acetoxyacetyl)-p-mercaptotoluene

Database IDs

• MDL Number: MFCD03425926
• PubChem SID: 160973847
• PubChem CID: 3710591

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1923602
• LogD (pH = 7.4): 2.1923602
• Log P: 2.1923602
• Molar Refractivity: 59.5286 cm^3
• Polarizability: 23.36961 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97+%