1-(ethylsulfanyl)propan-1-one

• ChemBase ID: 295982
• Molecular Formular: C5H10OS
• Molecular Mass: 118.1973
• Monoisotopic Mass: 118.04523594
• SMILES: CCC(=O)SCC
• Canonical SMILES: CCSC(=O)CC
• InChI: InChI=1S/C5H10OS/c1-3-5(6)7-4-2/h3-4H2,1-2H3
• InChIKey: HNEVHBHRLCAKKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethylsulfanyl)propan-1-one
• IUPAC Traditional name: 1-(ethylsulfanyl)propan-1-one
• Synonyms: Thiopropionic acid S-ethyl ester; S-Ethyl thiopropionate; 硫代丙酸S-乙酯

Database IDs

• CAS Number: 2432-42-0
• EC Number: 219-405-0
• MDL Number: MFCD00027016
• Beilstein Number: 1740740
• PubChem SID: 180681513
• PubChem CID: 75513

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6307437
• LogD (pH = 7.4): 1.6307437
• Log P: 1.6307437
• Molar Refractivity: 33.1332 cm^3
• Polarizability: 13.1132345 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 137-138°C
• Flash Point: 27°C(80°F)
• Density: 0.958
• Refractive Index: 1.4590

Safety Information

• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• Safety Statements: 16-23
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P261

Product Information

• Purity: 97%