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

• ChemBase ID: 250327
• Molecular Formular: C9H13N3O2S2
• Molecular Mass: 259.34842
• Monoisotopic Mass: 259.04491867
• SMILES: n1(c(nnc1S)C1CS(=O)(=O)CC1)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1C1CCS(=O)(=O)C1
• InChI: InChI=1S/C9H13N3O2S2/c1-2-4-12-8(10-11-9(12)15)7-3-5-16(13,14)6-7/h2,7H,1,3-6H2,(H,11,15)
• InChIKey: WNAUSXGJJVMFHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07345584
• PubChem SID: 164306237
• PubChem CID: 16226749

CALCULATED PROPERTIES

• Acid pKa: 7.4583797
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24365358
• LogD (pH = 7.4): -0.49784622
• Log P: -0.23902622
• Molar Refractivity: 66.5624 cm^3
• Polarizability: 25.485353 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): -1.28

Product Information

• Purity: 95%