1-(phenylsulfanyl)propan-2-one

• ChemBase ID: 10318
• Molecular Formular: C9H10OS
• Molecular Mass: 166.2401
• Monoisotopic Mass: 166.04523594
• SMILES: c1cccc(c1)SCC(=O)C
• Canonical SMILES: CC(=O)CSc1ccccc1
• InChI: InChI=1S/C9H10OS/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6H,7H2,1H3
• InChIKey: XREBEJBUPRGGTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(phenylsulfanyl)propan-2-one
• IUPAC Traditional name: 1-(phenylsulfanyl)propan-2-one
• Synonyms: 1-(Phenylthio)propan-2-one 98%; (Phenylthio)propanone; 1-(phenylthio)acetone

Database IDs

• CAS Number: 5042-53-5
• MDL Number: MFCD00014992
• PubChem SID: 160973625
• PubChem CID: 247129

CALCULATED PROPERTIES

• Acid pKa: 18.509825
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0977378
• LogD (pH = 7.4): 2.0977378
• Log P: 2.0977378
• Molar Refractivity: 48.6002 cm^3
• Polarizability: 18.975632 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-34°C
• Hydrophobicity(logP): 1.87

Safety Information

• Storage Warning: Irritant; IRRITANT, KEEP COLD, STENCH
• TSCA Listed: false

Product Information

• Purity: 95%