5-bromo-2-(tert-butylsulfanyl)pyridine

• ChemBase ID: 234995
• Molecular Formular: C9H12BrNS
• Molecular Mass: 246.16728
• Monoisotopic Mass: 244.98738239
• SMILES: n1c(SC(C)(C)C)ccc(c1)Br
• Canonical SMILES: Brc1ccc(nc1)SC(C)(C)C
• InChI: InChI=1S/C9H12BrNS/c1-9(2,3)12-8-5-4-7(10)6-11-8/h4-6H,1-3H3
• InChIKey: MTOBPQULIUQTEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14652070
• PubChem SID: 164290905
• PubChem CID: 61375299

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4895692
• LogD (pH = 7.4): 3.4896257
• Log P: 3.4896264
• Molar Refractivity: 58.5495 cm^3
• Polarizability: 22.599134 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.974

Product Information

• Purity: 95%