1-(propylsulfanyl)ethan-1-one

• ChemBase ID: 112064
• Molecular Formular: C5H10OS
• Molecular Mass: 118.1973
• Monoisotopic Mass: 118.04523594
• SMILES: CCCSC(=O)C
• Canonical SMILES: CCCSC(=O)C
• InChI: InChI=1S/C5H10OS/c1-3-4-7-5(2)6/h3-4H2,1-2H3
• InChIKey: SBWFWBJCYMBZEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-(propylsulfanyl)ethanone
• Synonyms: N-PROPYL THIO ACETATE; Thioacetic acid S-n-propyl ester; S-n-Propyl thioacetate; 硫代乙酸S-正丙酯

Database IDs

• CAS Number: 2307-10-0
• EC Number: 218-984-7
• MDL Number: MFCD00039937
• Beilstein Number: 1740765
• PubChem SID: 162096929
• PubChem CID: 61295

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4527302
• LogD (pH = 7.4): 1.4527302
• Log P: 1.4527302
• Molar Refractivity: 33.0303 cm^3
• Polarizability: 13.112964 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 137-139°C
• Density: 0.971
• Refractive Index: 1.4600

Safety Information

• UN Number: UN3272
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• Safety Statements: 26-37-60
• 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+%

DETAILS

MP Biomedicals - 05222379

MP Biomedicals Rare Chemical collection