methyl 5-bromo-4-[(4-chlorophenyl)sulfanyl]-2,5-dihydrothiophene-3-carboxylate

• ChemBase ID: 82682
• Molecular Formular: C12H10BrClO2S2
• Molecular Mass: 365.6936
• Monoisotopic Mass: 363.89941124
• SMILES: S1CC(=C(C1Br)Sc1ccc(cc1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(Sc2ccc(cc2)Cl)C(SC1)Br
• InChI: InChI=1S/C12H10BrClO2S2/c1-16-12(15)9-6-17-11(13)10(9)18-8-4-2-7(14)3-5-8/h2-5,11H,6H2,1H3
• InChIKey: UCZFQFMMRVDFRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-4-[(4-chlorophenyl)sulfanyl]-2,5-dihydrothiophene-3-carboxylate
• IUPAC Traditional name: methyl 5-bromo-4-[(4-chlorophenyl)sulfanyl]-2,5-dihydrothiophene-3-carboxylate
• Synonyms: methyl 5-bromo-4-[(4-chlorophenyl)thio]-2,5-dihydrothiophene-3-carboxylate

Database IDs

• MDL Number: MFCD00206738
• PubChem SID: 162069801
• PubChem CID: 2778942

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2892027
• LogD (pH = 7.4): 4.2892027
• Log P: 4.2892027
• Molar Refractivity: 82.7645 cm^3
• Polarizability: 31.939188 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true