3-bromo-1,2-dihydropyridine-2-thione

• ChemBase ID: 276832
• Molecular Formular: C5H4BrNS
• Molecular Mass: 190.06096
• Monoisotopic Mass: 188.92478213
• SMILES: c1(=S)c(ccc[nH]1)Br
• Canonical SMILES: S=c1[nH]cccc1Br
• InChI: InChI=1S/C5H4BrNS/c6-4-2-1-3-7-5(4)8/h1-3H,(H,7,8)
• InChIKey: DYSAQUBMKLAXTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1,2-dihydropyridine-2-thione
• IUPAC Traditional name: 3-bromo-1H-pyridine-2-thione
• Synonyms: 3-bromo-1,2-dihydropyridine-2-thione

Database IDs

• MDL Number: MFCD14651478
• PubChem SID: 164332742
• PubChem CID: 12383434

CALCULATED PROPERTIES

• Acid pKa: 10.519305
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.7322214
• LogD (pH = 7.4): 1.7319329
• Log P: 1.7322251
• Molar Refractivity: 43.6455 cm^3
• Polarizability: 15.9995575 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.731

Product Information

• Purity: 95%