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

• ChemBase ID: 239504
• Molecular Formular: C5H8N2OS
• Molecular Mass: 144.19482
• Monoisotopic Mass: 144.03573389
• SMILES: o1c(nnc1CCC)S
• Canonical SMILES: CCCc1nnc(o1)S
• InChI: InChI=1S/C5H8N2OS/c1-2-3-4-6-7-5(9)8-4/h2-3H2,1H3,(H,7,9)
• InChIKey: JEBLNEZCHGZGNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06803594
• PubChem SID: 164295414
• PubChem CID: 13627346

CALCULATED PROPERTIES

• Acid pKa: 6.7250137
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.97615296
• LogD (pH = 7.4): 0.31294698
• Log P: 1.000312
• Molar Refractivity: 38.1353 cm^3
• Polarizability: 14.0095 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.989

Product Information

• Purity: 95%