5-bromo-2-(ethylsulfanyl)pyridine

• ChemBase ID: 240397
• Molecular Formular: C7H8BrNS
• Molecular Mass: 218.11412
• Monoisotopic Mass: 216.95608226
• SMILES: n1c(SCC)ccc(c1)Br
• Canonical SMILES: CCSc1ccc(cn1)Br
• InChI: InChI=1S/C7H8BrNS/c1-2-10-7-4-3-6(8)5-9-7/h3-5H,2H2,1H3
• InChIKey: LOZFITIIRWTYPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(ethylsulfanyl)pyridine
• IUPAC Traditional name: 5-bromo-2-(ethylsulfanyl)pyridine
• Synonyms: 5-bromo-2-(ethylsulfanyl)pyridine

Database IDs

• MDL Number: MFCD14650168
• PubChem SID: 164296307
• PubChem CID: 19827293

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9999619
• LogD (pH = 7.4): 3.0000298
• Log P: 3.0000308
• Molar Refractivity: 49.3941 cm^3
• Polarizability: 18.956915 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.266

Product Information

• Purity: 95%