5-bromo-2-[4-(methylsulfanyl)phenoxy]benzaldehyde

• ChemBase ID: 80341
• Molecular Formular: C14H11BrO2S
• Molecular Mass: 323.20494
• Monoisotopic Mass: 321.96631259
• SMILES: O=Cc1c(ccc(c1)Br)Oc1ccc(cc1)SC
• Canonical SMILES: O=Cc1cc(Br)ccc1Oc1ccc(cc1)SC
• InChI: InChI=1S/C14H11BrO2S/c1-18-13-5-3-12(4-6-13)17-14-7-2-11(15)8-10(14)9-16/h2-9H,1H3
• InChIKey: PIVMTZFMZCZUIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-[4-(methylsulfanyl)phenoxy]benzaldehyde
• IUPAC Traditional name: 5-bromo-2-[4-(methylsulfanyl)phenoxy]benzaldehyde
• Synonyms: 5-Bromo-2-[(4-methylsulphany)lphenoxy]benzaldehyde; 5-Bromo-2-[4-(methylthio)phenoxy]benzaldehyde

Database IDs

• MDL Number: MFCD09907676
• PubChem SID: 162067461
• PubChem CID: 23378710

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.583005
• LogD (pH = 7.4): 4.583005
• Log P: 4.583005
• Molar Refractivity: 79.2645 cm^3
• Polarizability: 30.16254 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant