5-[(methylsulfanyl)methyl]-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 252322
• Molecular Formular: C4H6N2OS2
• Molecular Mass: 162.23324
• Monoisotopic Mass: 161.99215482
• SMILES: o1c(nnc1CSC)S
• Canonical SMILES: CSCc1nnc(o1)S
• InChI: InChI=1S/C4H6N2OS2/c1-9-2-3-5-6-4(8)7-3/h2H2,1H3,(H,6,8)
• InChIKey: XSBNZQOVLWBDMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(methylsulfanyl)methyl]-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-[(methylsulfanyl)methyl]-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-[(methylthio)methyl]-1,3,4-oxadiazole-2-thiol

Database IDs

• MDL Number: MFCD08444286
• PubChem SID: 164308232
• PubChem CID: 16227167

CALCULATED PROPERTIES

• Acid pKa: 6.5123386
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.43007585
• LogD (pH = 7.4): -0.361403
• Log P: 0.4687821
• Molar Refractivity: 41.3876 cm^3
• Polarizability: 15.323062 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 0.759

Product Information

• Purity: 95%