6-bromo-1,2,3,4-tetrahydroquinoline-2-thione

• ChemBase ID: 806423
• Molecular Formular: C9H8BrNS
• Molecular Mass: 242.13552
• Monoisotopic Mass: 240.95608226
• SMILES: c1cc2c(cc1Br)CCC(=S)N2
• Canonical SMILES: S=C1CCc2c(N1)ccc(c2)Br
• InChI: InChI=1S/C9H8BrNS/c10-7-2-3-8-6(5-7)1-4-9(12)11-8/h2-3,5H,1,4H2,(H,11,12)
• InChIKey: UBSBGKHZXQTNCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,2,3,4-tetrahydroquinoline-2-thione
• IUPAC Traditional name: 6-bromo-3,4-dihydro-1H-quinoline-2-thione
• Synonyms: 6-BROMO-3,4-DIHYDROQUINOLINE-2(1H)-THIONE

Database IDs

• CAS Number: 19205-72-2

CALCULATED PROPERTIES

• Acid pKa: 8.44802
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.1747763
• LogD (pH = 7.4): 3.139934
• Log P: 3.175241
• Molar Refractivity: 59.7996 cm^3
• Polarizability: 22.390495 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%