2,5-dibromothiophene-3-carbonitrile

• ChemBase ID: 243475
• Molecular Formular: C5HBr2NS
• Molecular Mass: 266.94114
• Monoisotopic Mass: 264.81964404
• SMILES: c1(c(sc(c1)Br)Br)C#N
• Canonical SMILES: N#Cc1cc(sc1Br)Br
• InChI: InChI=1S/C5HBr2NS/c6-4-1-3(2-8)5(7)9-4/h1H
• InChIKey: LUMVQVNVTYNDQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dibromothiophene-3-carbonitrile
• IUPAC Traditional name: 2,5-dibromothiophene-3-carbonitrile
• Synonyms: 2,5-dibromothiophene-3-carbonitrile

Database IDs

• MDL Number: MFCD22578679
• PubChem SID: 164299385
• PubChem CID: 17764639

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4792812
• LogD (pH = 7.4): 3.4792812
• Log P: 3.4792812
• Molar Refractivity: 42.4508 cm^3
• Polarizability: 17.059359 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.064

Product Information

• Purity: 95%