{[(3-bromopropyl)sulfanyl]methyl}benzene

• ChemBase ID: 275342
• Molecular Formular: C10H13BrS
• Molecular Mass: 245.17922
• Monoisotopic Mass: 243.99213342
• SMILES: S(CCCBr)Cc1ccccc1
• Canonical SMILES: BrCCCSCc1ccccc1
• InChI: InChI=1S/C10H13BrS/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
• InChIKey: ALSWGXGRTQDHEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(3-bromopropyl)sulfanyl]methyl}benzene
• IUPAC Traditional name: {[(3-bromopropyl)sulfanyl]methyl}benzene
• Synonyms: {[(3-bromopropyl)sulfanyl]methyl}benzene

Database IDs

• MDL Number: MFCD12172069
• PubChem SID: 164331252
• PubChem CID: 13182734

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6504416
• LogD (pH = 7.4): 3.6504416
• Log P: 3.6504416
• Molar Refractivity: 60.7949 cm^3
• Polarizability: 23.350319 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.951

Product Information

• Purity: 95%