2,4-dimethyl-1λ6-thiolane-1,1-dione

• ChemBase ID: 123329
• Molecular Formular: C6H12O2S
• Molecular Mass: 148.22328
• Monoisotopic Mass: 148.05580062
• SMILES: S1(=O)(=O)C(CC(C1)C)C
• Canonical SMILES: CC1CC(S(=O)(=O)C1)C
• InChI: InChI=1S/C6H12O2S/c1-5-3-6(2)9(7,8)4-5/h5-6H,3-4H2,1-2H3
• InChIKey: WKFQMDFSDQFAIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 2,4-dimethylsulfolane
• Synonyms: 2,4-dimethyltetrahydrothiophene 1,1-dioxide

Database IDs

• PubChem SID: 162217682
• PubChem CID: 70483

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.34294122
• LogD (pH = 7.4): 0.34294122
• Log P: 0.34294122
• Molar Refractivity: 36.7154 cm^3
• Polarizability: 15.249565 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true