1-methyl-6-oxa-3λ6-thiabicyclo[3.1.0]hexane-3,3-dione

• ChemBase ID: 122575
• Molecular Formular: C5H8O3S
• Molecular Mass: 148.18022
• Monoisotopic Mass: 148.01941512
• SMILES: C12(C(O1)CS(=O)(=O)C2)C
• Canonical SMILES: CC12OC2CS(=O)(=O)C1
• InChI: InChI=1S/C5H8O3S/c1-5-3-9(6,7)2-4(5)8-5/h4H,2-3H2,1H3
• InChIKey: YXKGOIYIAHKTKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-oxa-3λ^6-thiabicyclo[3.1.0]hexane-3,3-dione
• IUPAC Traditional name: 1-methyl-6-oxa-3λ^6-thiabicyclo[3.1.0]hexane-3,3-dione
• Synonyms: 1-methyl-6-oxa-3-thiabicyclo[3.1.0]hexane 3,3-dioxide

Database IDs

• PubChem SID: 162216928
• PubChem CID: 289289

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9865079
• LogD (pH = 7.4): -0.9865079
• Log P: -0.9865079
• Molar Refractivity: 30.6239 cm^3
• Polarizability: 13.465109 Å^3
• Polar Surface Area: 46.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true