1λ6-thiolane-1,1,3-trione

• ChemBase ID: 253956
• Molecular Formular: C4H6O3S
• Molecular Mass: 134.15364
• Monoisotopic Mass: 134.00376505
• SMILES: S1(=O)(=O)CC(=O)CC1
• Canonical SMILES: O=C1CCS(=O)(=O)C1
• InChI: InChI=1S/C4H6O3S/c5-4-1-2-8(6,7)3-4/h1-3H2
• InChIKey: UOEHJNULMZMQNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1λ^6-thiolane-1,1,3-trione
• IUPAC Traditional name: 1λ^6-thiolane-1,1,3-trione
• Synonyms: dihydro-3(2H)-thiophenone 1,1-dioxide; dihydrothiophen-3(2H)-one 1,1-dioxide

Database IDs

• CAS Number: 17115-51-4
• MDL Number: MFCD00154869
• PubChem SID: 164309866
• PubChem CID: 5150067

CALCULATED PROPERTIES

• Acid pKa: 9.194569
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9463519
• LogD (pH = 7.4): -0.95316917
• Log P: -0.94626427
• Molar Refractivity: 27.977 cm^3
• Polarizability: 11.753883 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.137

Product Information

• Purity: 95%