4-bromo-5-(methylsulfanyl)thiophene-2-carboxylic acid

• ChemBase ID: 275190
• Molecular Formular: C6H5BrO2S2
• Molecular Mass: 253.1367
• Monoisotopic Mass: 251.8914334
• SMILES: c1(sc(c(c1)Br)SC)C(=O)O
• Canonical SMILES: CSc1sc(cc1Br)C(=O)O
• InChI: InChI=1S/C6H5BrO2S2/c1-10-6-3(7)2-4(11-6)5(8)9/h2H,1H3,(H,8,9)
• InChIKey: NVPNFADNODWZON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-(methylsulfanyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 4-bromo-5-(methylsulfanyl)thiophene-2-carboxylic acid
• Synonyms: 4-bromo-5-(methylsulfanyl)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD18839113
• PubChem SID: 164331100
• PubChem CID: 18537167

CALCULATED PROPERTIES

• Molar Refractivity: 49.7457 cm^3
• Polarizability: 19.326246 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.327687
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9501269
• LogD (pH = 7.4): -0.3134121
• Log P: 3.1066759

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.166

Product Information

• Purity: 95%