[(3-bromobutyl)sulfanyl]benzene

• ChemBase ID: 285682
• Molecular Formular: C10H13BrS
• Molecular Mass: 245.17922
• Monoisotopic Mass: 243.99213342
• SMILES: S(CCC(Br)C)c1ccccc1
• Canonical SMILES: CC(CCSc1ccccc1)Br
• InChI: InChI=1S/C10H13BrS/c1-9(11)7-8-12-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
• InChIKey: OSLOPHWGPPAUMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-bromobutyl)sulfanyl]benzene
• IUPAC Traditional name: [(3-bromobutyl)sulfanyl]benzene
• Synonyms: [(3-bromobutyl)sulfanyl]benzene

Database IDs

• MDL Number: MFCD22375441
• PubChem SID: 180671213
• PubChem CID: 73357669

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.824205
• LogD (pH = 7.4): 3.824205
• Log P: 3.824205
• Molar Refractivity: 60.4771 cm^3
• Polarizability: 23.335957 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.291

Product Information

• Purity: 95%