3-methyl-1$l^{6}-thiolane-1,1-dione

• ChemBase ID: 110733
• Molecular Formular: C5H10O2S
• Molecular Mass: 134.1967
• Monoisotopic Mass: 134.04015056
• SMILES: CC1CCS(=O)(=O)C1
• Canonical SMILES: CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C5H10O2S/c1-5-2-3-8(6,7)4-5/h5H,2-4H2,1H3
• InChIKey: CMJLMPKFQPJDKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1$l^{6}-thiolane-1,1-dione
• IUPAC Traditional name: 3-methyl sulfolane
• Synonyms: 3-METHYLSULFOLANE

Database IDs

• CAS Number: 872-93-5
• EC Number: 212-833-9
• PubChem SID: 162096493
• PubChem CID: 79119

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.22582301
• LogD (pH = 7.4): -0.22582301
• Log P: -0.22582301
• Molar Refractivity: 32.3796 cm^3
• Polarizability: 13.419654 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true