thiane-3,5-dione

• ChemBase ID: 238082
• Molecular Formular: C5H6O2S
• Molecular Mass: 130.16494
• Monoisotopic Mass: 130.00885043
• SMILES: S1CC(=O)CC(=O)C1
• Canonical SMILES: O=C1CSCC(=O)C1
• InChI: InChI=1S/C5H6O2S/c6-4-1-5(7)3-8-2-4/h1-3H2
• InChIKey: VDHPFHUCOPGRLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiane-3,5-dione
• IUPAC Traditional name: thiane-3,5-dione
• Synonyms: 2H-Thiopyran-3,5(4H,6H)-dione; thiane-3,5-dione

Database IDs

• CAS Number: 6881-49-8
• MDL Number: MFCD06651188
• PubChem SID: 164293992
• PubChem CID: 325286

CALCULATED PROPERTIES

• Acid pKa: 4.8002963
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.44563803
• LogD (pH = 7.4): -2.168592
• Log P: 0.33170354
• Molar Refractivity: 32.1587 cm^3
• Polarizability: 12.468271 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.17

Product Information

• Purity: 95%; 95+%