3-(5-sulfanyl-1,3,4-oxadiazol-2-yl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 250328
• Molecular Formular: C6H8N2O3S2
• Molecular Mass: 220.26932
• Monoisotopic Mass: 219.99763413
• SMILES: S1(=O)(=O)CC(c2oc(nn2)S)CC1
• Canonical SMILES: Sc1nnc(o1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C6H8N2O3S2/c9-13(10)2-1-4(3-13)5-7-8-6(12)11-5/h4H,1-3H2,(H,8,12)
• InChIKey: WFADEPCKDGPHSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-sulfanyl-1,3,4-oxadiazol-2-yl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(5-sulfanyl-1,3,4-oxadiazol-2-yl)-1λ^6-thiolane-1,1-dione
• Synonyms: 5-(1,1-dioxidotetrahydrothien-3-yl)-1,3,4-oxadiazole-2-thiol

Database IDs

• MDL Number: MFCD07345583
• PubChem SID: 164306238
• PubChem CID: 16226750

CALCULATED PROPERTIES

• Acid pKa: 6.378551
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1853918
• LogD (pH = 7.4): -2.050344
• Log P: -1.1335907
• Molar Refractivity: 50.2576 cm^3
• Polarizability: 19.515156 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): -2.286

Product Information

• Purity: 95%