4-(methylsulfanyl)-1,3-dioxane-2,5-dione

• ChemBase ID: 180246
• Molecular Formular: C5H6O4S
• Molecular Mass: 162.16374
• Monoisotopic Mass: 161.99867967
• SMILES: O1C(=O)OCC(=O)C1SC
• Canonical SMILES: CSC1OC(=O)OCC1=O
• InChI: InChI=1S/C5H6O4S/c1-10-4-3(6)2-8-5(7)9-4/h4H,2H2,1H3
• InChIKey: KFERFKCAEKIBPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)-1,3-dioxane-2,5-dione
• IUPAC Traditional name: 4-(methylsulfanyl)-1,3-dioxane-2,5-dione
• Synonyms: 4-(methylthio)-1,3-dioxane-2,5-dione

Database IDs

• PubChem SID: 164236156
• PubChem CID: 57363965

CALCULATED PROPERTIES

• Acid pKa: 15.7524395
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1928604
• LogD (pH = 7.4): 1.1928604
• Log P: 1.1928604
• Molar Refractivity: 34.0894 cm^3
• Polarizability: 13.993553 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true