5-(pyridin-2-yl)-4,5-dihydro-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 81410
• Molecular Formular: C7H7N3S2
• Molecular Mass: 197.28058
• Monoisotopic Mass: 197.00813924
• SMILES: N1=C(S)SC(c2ncccc2)N1
• Canonical SMILES: SC1=NNC(S1)c1ccccn1
• InChI: InChI=1S/C7H7N3S2/c11-7-10-9-6(12-7)5-3-1-2-4-8-5/h1-4,6,9H,(H,10,11)
• InChIKey: RPEZNEWKKCQFAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-2-yl)-4,5-dihydro-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-(pyridin-2-yl)-4,5-dihydro-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-(Pyridin-2-yl)-4,5-dihydro-1,3,4-thiadiazole-2-thiol; 5-pyridin-2-yl-4,5-dihydro-1,3,4-thiadiazole-2-thiol

Database IDs

• CAS Number: 5757-43-7
• MDL Number: MFCD01934862
• PubChem SID: 162068529
• PubChem CID: 2737244

CALCULATED PROPERTIES

• Acid pKa: 6.089948
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.011002
• LogD (pH = 7.4): 1.1711123
• Log P: 2.1107273
• Molar Refractivity: 62.8637 cm^3
• Polarizability: 20.720148 Å^3
• Polar Surface Area: 37.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-116°C

Safety Information

• Storage Warning: Irritant/Stench

Product Information

• Purity: 97%