1-(acetylsulfanyl)ethan-1-one

• ChemBase ID: 137415
• Molecular Formular: C4H6O2S
• Molecular Mass: 118.15424
• Monoisotopic Mass: 118.00885043
• SMILES: CC(=O)SC(=O)C
• Canonical SMILES: CC(=O)SC(=O)C
• InChI: InChI=1S/C4H6O2S/c1-3(5)7-4(2)6/h1-2H3
• InChIKey: DPCQJLQPDJPRCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(acetylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-(acetylsulfanyl)ethanone
• Synonyms: Acetic thioanhydride; Acetyl sulfide; 乙酰硫醚; 乙酰基硫醚

Database IDs

• CAS Number: 3232-39-1
• MDL Number: MFCD00008753
• PubChem SID: 162231678
• PubChem CID: 76708

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.1307762
• LogD (pH = 7.4): 0.1307762
• Log P: 0.1307762
• Molar Refractivity: 28.5253 cm^3
• Polarizability: 11.407436 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C4H6O2S