4-bromo-2-(propan-2-ylsulfanyl)benzaldehyde

• ChemBase ID: 248268
• Molecular Formular: C10H11BrOS
• Molecular Mass: 259.16274
• Monoisotopic Mass: 257.97139797
• SMILES: c1(c(ccc(c1)Br)C=O)SC(C)C
• Canonical SMILES: O=Cc1ccc(cc1SC(C)C)Br
• InChI: InChI=1S/C10H11BrOS/c1-7(2)13-10-5-9(11)4-3-8(10)6-12/h3-7H,1-2H3
• InChIKey: SOSXCMCHPMPLCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(propan-2-ylsulfanyl)benzaldehyde
• IUPAC Traditional name: 4-bromo-2-(isopropylsulfanyl)benzaldehyde
• Synonyms: 4-bromo-2-(propan-2-ylsulfanyl)benzaldehyde

Database IDs

• MDL Number: MFCD18887922
• PubChem SID: 164304178
• PubChem CID: 63803394

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.648545
• LogD (pH = 7.4): 3.648545
• Log P: 3.648545
• Molar Refractivity: 62.2895 cm^3
• Polarizability: 23.546896 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.0

Product Information

• Purity: 95%