5-cyclopropyl-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 230134
• Molecular Formular: C5H6N2OS
• Molecular Mass: 142.17894
• Monoisotopic Mass: 142.02008382
• SMILES: o1c(nnc1S)C1CC1
• Canonical SMILES: Sc1nnc(o1)C1CC1
• InChI: InChI=1S/C5H6N2OS/c9-5-7-6-4(8-5)3-1-2-3/h3H,1-2H2,(H,7,9)
• InChIKey: MOBWRVHKGDLTHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-cyclopropyl-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-cyclopropyl-1,3,4-oxadiazole-2-thiol

Database IDs

• MDL Number: MFCD06673128
• PubChem SID: 164286044
• PubChem CID: 2560518

CALCULATED PROPERTIES

• Acid pKa: 6.5442886
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.59892297
• LogD (pH = 7.4): -0.17398493
• Log P: 0.6350037
• Molar Refractivity: 36.3066 cm^3
• Polarizability: 13.3014765 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.225

Product Information

• Purity: 95%