3,5-dibromo-2-methylthiophene

• ChemBase ID: 76937
• Molecular Formular: C5H4Br2S
• Molecular Mass: 255.95826
• Monoisotopic Mass: 253.84004513
• SMILES: s1c(cc(c1C)Br)Br
• Canonical SMILES: Brc1sc(c(c1)Br)C
• InChI: InChI=1S/C5H4Br2S/c1-3-4(6)2-5(7)8-3/h2H,1H3
• InChIKey: OGAJGUIMFMRGRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-2-methylthiophene
• IUPAC Traditional name: 3,5-dibromo-2-methylthiophene
• Synonyms: 3,5-Dibromo-2-methylthiophene

Database IDs

• CAS Number: 29421-73-6
• MDL Number: MFCD07781197
• PubChem SID: 162041836
• PubChem CID: 122373

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1030498
• LogD (pH = 7.4): 4.1030498
• Log P: 4.1030498
• Molar Refractivity: 42.6256 cm^3
• Polarizability: 16.84158 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant