1-bromo-4-[(propan-2-ylsulfanyl)methyl]benzene

• ChemBase ID: 269448
• Molecular Formular: C10H13BrS
• Molecular Mass: 245.17922
• Monoisotopic Mass: 243.99213342
• SMILES: S(Cc1ccc(Br)cc1)C(C)C
• Canonical SMILES: CC(SCc1ccc(cc1)Br)C
• InChI: InChI=1S/C10H13BrS/c1-8(2)12-7-9-3-5-10(11)6-4-9/h3-6,8H,7H2,1-2H3
• InChIKey: XZSHURYYLLFBGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-[(propan-2-ylsulfanyl)methyl]benzene
• IUPAC Traditional name: 1-bromo-4-[(isopropylsulfanyl)methyl]benzene
• Synonyms: 1-bromo-4-[(propan-2-ylsulfanyl)methyl]benzene

Database IDs

• MDL Number: MFCD14644602
• PubChem SID: 164325358
• PubChem CID: 50986585

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1788545
• LogD (pH = 7.4): 4.1788545
• Log P: 4.1788545
• Molar Refractivity: 60.4421 cm^3
• Polarizability: 23.446169 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.591

Product Information

• Purity: 95%