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

• ChemBase ID: 74217
• Molecular Formular: C6H3N3O3S2
• Molecular Mass: 229.23632
• Monoisotopic Mass: 228.96158297
• SMILES: n1c(sc(n1)c1ccc(o1)[N+](=O)[O-])S
• Canonical SMILES: [O-][N+](=O)c1ccc(o1)c1nnc(s1)S
• InChI: InChI=1S/C6H3N3O3S2/c10-9(11)4-2-1-3(12-4)5-7-8-6(13)14-5/h1-2H,(H,8,13)
• InChIKey: XASNJDVTZFCZPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-nitrofuran-2-yl)-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-(5-nitrofuran-2-yl)-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-(5-nitro-2-furyl)-1,3,4-thiadiazole-2-thiol; 5-(5-Nitrofuran-2-yl)-1,3,4-thiadiazole-2-thiol

Database IDs

• CAS Number: 16865-27-3
• MDL Number: MFCD00829129
• PubChem SID: 162039136
• PubChem CID: 2737054

CALCULATED PROPERTIES

• Acid pKa: 6.2051697
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5650842
• LogD (pH = 7.4): 0.6188891
• Log P: 1.6400412
• Molar Refractivity: 62.9428 cm^3
• Polarizability: 19.5785 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-177°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%