4-isothiocyanato-2,1,3-benzoxadiazole

• ChemBase ID: 122052
• Molecular Formular: C7H3N3OS
• Molecular Mass: 177.18322
• Monoisotopic Mass: 176.99968273
• SMILES: c12c(non1)cccc2N=C=S
• Canonical SMILES: S=C=Nc1cccc2c1non2
• InChI: InChI=1S/C7H3N3OS/c12-4-8-5-2-1-3-6-7(5)10-11-9-6/h1-3H
• InChIKey: YDXNRACDLIGSSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isothiocyanato-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-isothiocyanato-2,1,3-benzoxadiazole
• Synonyms: 4-isothiocyanatobenzo[c][1,2,5]oxadiazole

Database IDs

• PubChem SID: 162216405
• PubChem CID: 8022547

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3450937
• LogD (pH = 7.4): 2.3450937
• Log P: 2.3450937
• Molar Refractivity: 49.1977 cm^3
• Polarizability: 18.671644 Å^3
• Polar Surface Area: 51.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true