2-(1,3-benzoxazol-2-ylsulfanyl)pyridine-3-carbonitrile

• ChemBase ID: 34217
• Molecular Formular: C13H7N3OS
• Molecular Mass: 253.27918
• Monoisotopic Mass: 253.03098286
• SMILES: c1(cccnc1Sc1nc2c(o1)cccc2)C#N
• Canonical SMILES: N#Cc1cccnc1Sc1nc2c(o1)cccc2
• InChI: InChI=1S/C13H7N3OS/c14-8-9-4-3-7-15-12(9)18-13-16-10-5-1-2-6-11(10)17-13/h1-7H
• InChIKey: RVSAQNHUBOSAOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzoxazol-2-ylsulfanyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(1,3-benzoxazol-2-ylsulfanyl)pyridine-3-carbonitrile
• Synonyms: 2-(1,3-Benzoxazol-2-ylthio)nicotinonitrile

Database IDs

• MDL Number: MFCD11134473
• PubChem SID: 160997524
• PubChem CID: 10538813

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.425746
• LogD (pH = 7.4): 3.4257462
• Log P: 3.4257462
• Molar Refractivity: 68.7587 cm^3
• Polarizability: 27.435555 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false