1-(methylsulfanyl)ethan-1-one

• ChemBase ID: 295242
• Molecular Formular: C3H6OS
• Molecular Mass: 90.14414
• Monoisotopic Mass: 90.01393581
• SMILES: CC(=O)SC
• Canonical SMILES: CSC(=O)C
• InChI: InChI=1S/C3H6OS/c1-3(4)5-2/h1-2H3
• InChIKey: OATSQCXMYKYFQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methylsulfanyl)ethan-1-one
• IUPAC Traditional name: S-methyl thioacetate
• Synonyms: Thioacetic acid S-methyl ester; S-Methyl thioacetate; 硫代醋酸S-甲酯

Database IDs

• CAS Number: 1534-08-3
• EC Number: 216-252-1
• MDL Number: MFCD00014989
• PubChem SID: 180680773
• PubChem CID: 73750

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.67717785
• LogD (pH = 7.4): 0.67717785
• Log P: 0.67717785
• Molar Refractivity: 23.7085 cm^3
• Polarizability: 9.434713 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 97-99°C
• Flash Point: 12°C(54°F)
• Density: 1.024

Safety Information

• European Hazard Symbols: Flammable (F); X
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 11-20/22
• Safety Statements: 16-23-36
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H225-H302-H332
• GHS Precautionary statements: P210-P261-P280F

Product Information

• Purity: 98+%