[(4-nitro-1,2,5-oxadiazol-3-yl)sulfanyl]formonitrile

• ChemBase ID: 76788
• Molecular Formular: C3N4O3S
• Molecular Mass: 172.1221
• Monoisotopic Mass: 171.96911088
• SMILES: n1c(c(no1)SC#N)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1nonc1SC#N
• InChI: InChI=1S/C3N4O3S/c4-1-11-3-2(7(8)9)5-10-6-3
• InChIKey: ZEKOIYRKEFGUOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-nitro-1,2,5-oxadiazol-3-yl)sulfanyl]formonitrile
• IUPAC Traditional name: [(4-nitro-1,2,5-oxadiazol-3-yl)sulfanyl]formonitrile
• Synonyms: 4-Nitro-1,2,5-oxadiazol-3-yl thiocyanate; 3-Nitro-4-thiocyanato-1,2,5-oxadiazole

Database IDs

• MDL Number: MFCD03990551
• PubChem SID: 162041691
• PubChem CID: 3340142

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9883901
• LogD (pH = 7.4): 0.9883901
• Log P: 0.9883901
• Molar Refractivity: 38.2457 cm^3
• Polarizability: 12.554215 Å^3
• Polar Surface Area: 108.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant