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

• ChemBase ID: 250329
• Molecular Formular: C7H11N3O2S2
• Molecular Mass: 233.31114
• Monoisotopic Mass: 233.02926861
• SMILES: n1(c(nnc1S)C1CS(=O)(=O)CC1)C
• Canonical SMILES: Cn1c(S)nnc1C1CCS(=O)(=O)C1
• InChI: InChI=1S/C7H11N3O2S2/c1-10-6(8-9-7(10)13)5-2-3-14(11,12)4-5/h5H,2-4H2,1H3,(H,9,13)
• InChIKey: DKBGWDGEMVCULB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07345582
• PubChem SID: 164306239
• PubChem CID: 16226751

CALCULATED PROPERTIES

• Molar Refractivity: 57.3997 cm^3
• Polarizability: 22.00834 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 7.3274865
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.97650677
• LogD (pH = 7.4): -1.2902547
• Log P: -0.97027606

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): -3.535

Product Information

• Purity: 95%