1-bromo-3-[(methylsulfanyl)methyl]benzene

• ChemBase ID: 243584
• Molecular Formular: C8H9BrS
• Molecular Mass: 217.12606
• Monoisotopic Mass: 215.96083329
• SMILES: c1c(Br)cccc1CSC
• Canonical SMILES: CSCc1cccc(c1)Br
• InChI: InChI=1S/C8H9BrS/c1-10-6-7-3-2-4-8(9)5-7/h2-5H,6H2,1H3
• InChIKey: IAYANMBFMSHEHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-[(methylsulfanyl)methyl]benzene
• IUPAC Traditional name: 1-bromo-3-[(methylsulfanyl)methyl]benzene
• Synonyms: 1-bromo-3-[(methylsulfanyl)methyl]benzene

Database IDs

• MDL Number: MFCD14644218
• PubChem SID: 164299494
• PubChem CID: 12587516

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6130273
• LogD (pH = 7.4): 3.6130273
• Log P: 3.6130273
• Molar Refractivity: 51.1763 cm^3
• Polarizability: 19.788544 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.753

Product Information

• Purity: 95%