2-bromo-5-isocyanatothiophene

• ChemBase ID: 259571
• Molecular Formular: C5H2BrNOS
• Molecular Mass: 204.04448
• Monoisotopic Mass: 202.90404669
• SMILES: s1c(N=C=O)ccc1Br
• Canonical SMILES: Brc1ccc(s1)N=C=O
• InChI: InChI=1S/C5H2BrNOS/c6-4-1-2-5(9-4)7-3-8/h1-2H
• InChIKey: FQQKFLOQZBJWAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-isocyanatothiophene
• IUPAC Traditional name: 2-bromo-5-isocyanatothiophene
• Synonyms: 2-bromo-5-isocyanatothiophene

Database IDs

• MDL Number: MFCD09931425
• PubChem SID: 164315481
• PubChem CID: 23333774

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.763988
• LogD (pH = 7.4): 2.763988
• Log P: 2.763988
• Molar Refractivity: 38.1784 cm^3
• Polarizability: 14.474459 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.466

Product Information

• Purity: 95%