1-[(4-methylphenyl)sulfanyl]propan-2-one

• ChemBase ID: 9458
• Molecular Formular: C10H12OS
• Molecular Mass: 180.26668
• Monoisotopic Mass: 180.060886
• SMILES: c1c(ccc(c1)SCC(=O)C)C
• Canonical SMILES: CC(=O)CSc1ccc(cc1)C
• InChI: InChI=1S/C10H12OS/c1-8-3-5-10(6-4-8)12-7-9(2)11/h3-6H,7H2,1-2H3
• InChIKey: CYDGCRNQPJVYSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methylphenyl)sulfanyl]propan-2-one
• IUPAC Traditional name: 1-[(4-methylphenyl)sulfanyl]propan-2-one
• Synonyms: (4-Methylphenylthio)acetone; p-(Tolylthio)acetone; p-(Tolylthio)-2-propanone; (4-Methylphenylthio)acetone; 1-[(4-Methylphenyl)thio]acetone; 对(甲苯基硫)丙酮

Database IDs

• CAS Number: 1200-13-1
• MDL Number: MFCD00052713
• Beilstein Number: 2046162
• PubChem SID: 160972765
• PubChem CID: 2779874

CALCULATED PROPERTIES

• Acid pKa: 17.9624
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6111593
• LogD (pH = 7.4): 2.6111593
• Log P: 2.6111593
• Molar Refractivity: 53.6414 cm^3
• Polarizability: 20.740643 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-98°C
• Boiling Point: 96-98°C/0.1mm; 96-98°C/0.1mm
• Refractive Index: 1.5620

Safety Information

• Storage Warning: Harmful; STENCH
• TSCA Listed: false; 否

Product Information

• Purity: 95+%; 97%