5,5-dimethyl-1$l^{6}-thiane-1,1,3-trione

• ChemBase ID: 65191
• Molecular Formular: C7H12O3S
• Molecular Mass: 176.23338
• Monoisotopic Mass: 176.05071524
• SMILES: C1(C)(C)CC(=O)CS(=O)(=O)C1
• Canonical SMILES: O=C1CC(C)(C)CS(=O)(=O)C1
• InChI: InChI=1S/C7H12O3S/c1-7(2)3-6(8)4-11(9,10)5-7/h3-5H2,1-2H3
• InChIKey: RULWVKKLHBPNMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-1$l^{6}-thiane-1,1,3-trione
• IUPAC Traditional name: 5,5-dimethyl-1$l^{6}-thiane-1,1,3-trione
• Synonyms: Dihydro-5,5-dimethyl-2H-thiopyran-3(4H)-one-1,1-dioxide

Database IDs

• CAS Number: 1049093-43-7
• MDL Number: MFCD18325141
• PubChem SID: 162030930
• PubChem CID: 44190033

CALCULATED PROPERTIES

• Acid pKa: 8.906348
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.08520048
• LogD (pH = 7.4): 0.072061375
• Log P: 0.0853706
• Molar Refractivity: 41.6017 cm^3
• Polarizability: 17.205603 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%