1-(methylsulfanyl)propan-2-one

• ChemBase ID: 295915
• Molecular Formular: C4H8OS
• Molecular Mass: 104.17072
• Monoisotopic Mass: 104.02958588
• SMILES: CC(=O)CSC
• Canonical SMILES: CSCC(=O)C
• InChI: InChI=1S/C4H8OS/c1-4(5)3-6-2/h3H2,1-2H3
• InChIKey: UKFADLGENFFWHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methylsulfanyl)propan-2-one
• IUPAC Traditional name: 1-(methylsulfanyl)propan-2-one
• Synonyms: Acetonyl methyl sulfide; (Methylthio)acetone; 1-Methylthio-2-propanone; 1-甲基硫代-2-丙酮

Database IDs

• CAS Number: 14109-72-9
• EC Number: 000-000-0
• MDL Number: MFCD00015325
• Beilstein Number: 1737738
• PubChem SID: 180681446
• PubChem CID: 6430713

CALCULATED PROPERTIES

• Acid pKa: 18.02667
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7198544
• LogD (pH = 7.4): 0.7198544
• Log P: 0.7198544
• Molar Refractivity: 28.675 cm^3
• Polarizability: 11.233841 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 69-70°C/30mm
• Flash Point: 43°C(109°F)
• Density: 1.023
• Refractive Index: 1.4740

Safety Information

• UN Number: UN1224
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• Safety Statements: 7-33-60
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: 98+%