5-bromo-2-(oxan-4-ylsulfanyl)pyridine

• ChemBase ID: 235450
• Molecular Formular: C10H12BrNOS
• Molecular Mass: 274.17738
• Monoisotopic Mass: 272.98229701
• SMILES: n1c(SC2CCOCC2)ccc(c1)Br
• Canonical SMILES: Brc1ccc(nc1)SC1CCOCC1
• InChI: InChI=1S/C10H12BrNOS/c11-8-1-2-10(12-7-8)14-9-3-5-13-6-4-9/h1-2,7,9H,3-6H2
• InChIKey: RYXANAINAMQCCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(oxan-4-ylsulfanyl)pyridine
• IUPAC Traditional name: 5-bromo-2-(oxan-4-ylsulfanyl)pyridine
• Synonyms: 5-bromo-2-(oxan-4-ylsulfanyl)pyridine

Database IDs

• MDL Number: MFCD17268717
• PubChem SID: 164291360
• PubChem CID: 62991580

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5005693
• LogD (pH = 7.4): 2.5006301
• Log P: 2.5006309
• Molar Refractivity: 63.1702 cm^3
• Polarizability: 24.464546 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 2.369

Product Information

• Purity: 95%