3-[(4-bromophenyl)amino]-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 235790
• Molecular Formular: C10H10BrNO2S
• Molecular Mass: 288.1609
• Monoisotopic Mass: 286.96156157
• SMILES: S1(=O)(=O)CC(C=C1)Nc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C10H10BrNO2S/c11-8-1-3-9(4-2-8)12-10-5-6-15(13,14)7-10/h1-6,10,12H,7H2
• InChIKey: WCSJQUUWJBEZEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-bromophenyl)amino]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-[(4-bromophenyl)amino]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 3-[(4-bromophenyl)amino]-2,3-dihydro-1$l^{6}-thiophene-1,1-dione

Database IDs

• MDL Number: MFCD00159085
• PubChem SID: 164291700
• PubChem CID: 4628359

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 14.803193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3076469
• LogD (pH = 7.4): 1.3109822
• Log P: 1.3110249
• Molar Refractivity: 64.3357 cm^3
• Polarizability: 24.897522 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.28

Product Information

• Purity: 95%