2-(2-bromophenyl)ethanethioamide

• ChemBase ID: 53895
• Molecular Formular: C8H8BrNS
• Molecular Mass: 230.12482
• Monoisotopic Mass: 228.95608226
• SMILES: c1ccc(c(c1)CC(=S)N)Br
• Canonical SMILES: NC(=S)Cc1ccccc1Br
• InChI: InChI=1S/C8H8BrNS/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4H,5H2,(H2,10,11)
• InChIKey: RITRBTUNNIPGOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromophenyl)ethanethioamide
• IUPAC Traditional name: 2-(2-bromophenyl)ethanethioamide
• Synonyms: 2-(2-Bromophenyl)thioacetamide

Database IDs

• MDL Number: MFCD09816252
• PubChem SID: 162058658
• PubChem CID: 14096964

CALCULATED PROPERTIES

• Acid pKa: 12.573113
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.462232
• LogD (pH = 7.4): 2.4622347
• Log P: 2.4626737
• Molar Refractivity: 54.8015 cm^3
• Polarizability: 21.278791 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%