1-(benzylsulfanyl)propan-2-one

• ChemBase ID: 109856
• Molecular Formular: C10H12OS
• Molecular Mass: 180.26668
• Monoisotopic Mass: 180.060886
• SMILES: CC(=O)CSCc1ccccc1
• Canonical SMILES: CC(=O)CSCc1ccccc1
• InChI: InChI=1S/C10H12OS/c1-9(11)7-12-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
• InChIKey: OIEDQMIEPJIRFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzylsulfanyl)propan-2-one
• IUPAC Traditional name: 1-(benzylsulfanyl)propan-2-one
• Synonyms: α-(BENZYLTHIO)ACETONE; (Benzylthio)acetone; (苯甲基硫)丙酮

Database IDs

• CAS Number: 10230-69-0
• EC Number: 233-552-8
• MDL Number: MFCD00026241
• Beilstein Number: 1866268
• PubChem SID: 162095363
• PubChem CID: 82472

CALCULATED PROPERTIES

• Acid pKa: 18.019053
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3405497
• LogD (pH = 7.4): 2.3405497
• Log P: 2.3405497
• Molar Refractivity: 53.3368 cm^3
• Polarizability: 20.839468 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 155-156°C/17mm
• Flash Point: >100°C(212°F)
• Density: 1.090
• Refractive Index: 1.5580

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%