5-(propylsulfanyl)-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 74248
• Molecular Formular: C5H8N2S3
• Molecular Mass: 192.32542
• Monoisotopic Mass: 191.98496127
• SMILES: n1c(SCCC)sc(n1)S
• Canonical SMILES: CCCSc1nnc(s1)S
• InChI: InChI=1S/C5H8N2S3/c1-2-3-9-5-7-6-4(8)10-5/h2-3H2,1H3,(H,6,8)
• InChIKey: FYFAZHVKVXJZAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propylsulfanyl)-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-(propylsulfanyl)-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-(propylthio)-1,3,4-thiadiazole-2-thiol; 2-Propylthio-1,3,4-thiadiazole-5-thiol

Database IDs

• CAS Number: 19921-88-1
• MDL Number: MFCD01313766
• PubChem SID: 162039167
• PubChem CID: 1873397

CALCULATED PROPERTIES

• Acid pKa: 6.6651897
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5861616
• LogD (pH = 7.4): 1.8859959
• Log P: 2.6137686
• Molar Refractivity: 50.4263 cm^3
• Polarizability: 18.955818 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-147°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%