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

• ChemBase ID: 250293
• Molecular Formular: C7H10N2O3S2
• Molecular Mass: 234.2959
• Monoisotopic Mass: 234.01328419
• SMILES: S1(=O)(=O)CC(Cc2oc(nn2)S)CC1
• Canonical SMILES: Sc1nnc(o1)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C7H10N2O3S2/c10-14(11)2-1-5(4-14)3-6-8-9-7(13)12-6/h5H,1-4H2,(H,9,13)
• InChIKey: JOTGICFDWDTKPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07344333
• PubChem SID: 164306203
• PubChem CID: 16226743

CALCULATED PROPERTIES

• Acid pKa: 6.5078616
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0620313
• LogD (pH = 7.4): -1.8560852
• Log P: -1.0229429
• Molar Refractivity: 54.9097 cm^3
• Polarizability: 21.32912 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): -1.907

Product Information

• Purity: 95%