2-(3-bromo-4-fluorophenyl)ethanethioamide

• ChemBase ID: 281461
• Molecular Formular: C8H7BrFNS
• Molecular Mass: 248.1152832
• Monoisotopic Mass: 246.94666045
• SMILES: c1(c(ccc(c1)CC(=S)N)F)Br
• Canonical SMILES: NC(=S)Cc1ccc(c(c1)Br)F
• InChI: InChI=1S/C8H7BrFNS/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3H,4H2,(H2,11,12)
• InChIKey: GOLFXNQBZQCQLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromo-4-fluorophenyl)ethanethioamide
• IUPAC Traditional name: 2-(3-bromo-4-fluorophenyl)ethanethioamide
• Synonyms: 2-(3-bromo-4-fluorophenyl)ethanethioamide

Database IDs

• MDL Number: MFCD09808923
• PubChem SID: 180666992
• PubChem CID: 18070921

CALCULATED PROPERTIES

• Acid pKa: 12.582285
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.605335
• LogD (pH = 7.4): 2.6053374
• Log P: 2.6053755
• Molar Refractivity: 55.0179 cm^3
• Polarizability: 21.062943 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.52

Product Information

• Purity: 95%