1-(ethylsulfanyl)propan-2-one

• ChemBase ID: 301954
• Molecular Formular: C5H10OS
• Molecular Mass: 118.1973
• Monoisotopic Mass: 118.04523594
• SMILES: CCSCC(=O)C
• Canonical SMILES: CCSCC(=O)C
• InChI: InChI=1S/C5H10OS/c1-3-7-4-5(2)6/h3-4H2,1-2H3
• InChIKey: ZKDXKBIOEVBFGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethylsulfanyl)propan-2-one
• IUPAC Traditional name: 1-(ethylsulfanyl)propan-2-one
• Synonyms: (Ethylthio)acetone; (乙基硫代)丙酮

Database IDs

• CAS Number: 20996-62-7
• EC Number: 244-143-9
• MDL Number: MFCD00026976
• Beilstein Number: 1740830

CALCULATED PROPERTIES

• Acid pKa: 18.023335
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9728844
• LogD (pH = 7.4): 0.9728844
• Log P: 0.9728844
• Molar Refractivity: 33.4728 cm^3
• Polarizability: 13.074429 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 170-172°C
• Flash Point: 52°C(125°F)
• Refractive Index: 1.4720

Safety Information

• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• 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: 95%