1-sulfanylpropan-2-one

• ChemBase ID: 283364
• Molecular Formular: C3H6OS
• Molecular Mass: 90.14414
• Monoisotopic Mass: 90.01393581
• SMILES: O=C(CS)C
• Canonical SMILES: CC(=O)CS
• InChI: InChI=1S/C3H6OS/c1-3(4)2-5/h5H,2H2,1H3
• InChIKey: USVCRBGYQRVTNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-sulfanylpropan-2-one
• IUPAC Traditional name: 1-sulfanylpropan-2-one
• Synonyms: 1-sulfanylpropan-2-one

Database IDs

• MDL Number: MFCD00129680
• PubChem SID: 180668895
• PubChem CID: 520144

CALCULATED PROPERTIES

• Acid pKa: 9.602243
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.33281338
• LogD (pH = 7.4): 0.33032376
• Log P: 0.33284524
• Molar Refractivity: 24.024 cm^3
• Polarizability: 9.392414 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): -0.123

Product Information

• Purity: 95%