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

• ChemBase ID: 250294
• Molecular Formular: C8H13N3O2S2
• Molecular Mass: 247.33772
• Monoisotopic Mass: 247.04491867
• SMILES: n1(c(nnc1S)CC1CS(=O)(=O)CC1)C
• Canonical SMILES: Cn1c(nnc1S)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C8H13N3O2S2/c1-11-7(9-10-8(11)14)4-6-2-3-15(12,13)5-6/h6H,2-5H2,1H3,(H,10,14)
• InChIKey: WSRXPHKXLOIZHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07344334
• PubChem SID: 164306204
• PubChem CID: 16226744

CALCULATED PROPERTIES

• Acid pKa: 7.423667
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8646532
• LogD (pH = 7.4): -1.1338407
• Log P: -0.85962826
• Molar Refractivity: 62.0518 cm^3
• Polarizability: 23.832293 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239°C
• Hydrophobicity(logP): -1.675

Product Information

• Purity: 95%