1-[(4-aminobutyl)sulfanyl]-2-bromobenzene

• ChemBase ID: 276761
• Molecular Formular: C10H14BrNS
• Molecular Mass: 260.19386
• Monoisotopic Mass: 259.00303245
• SMILES: c1(c(Br)cccc1)SCCCCN
• Canonical SMILES: NCCCCSc1ccccc1Br
• InChI: InChI=1S/C10H14BrNS/c11-9-5-1-2-6-10(9)13-8-4-3-7-12/h1-2,5-6H,3-4,7-8,12H2
• InChIKey: RMEASPJCKBNAKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-aminobutyl)sulfanyl]-2-bromobenzene
• IUPAC Traditional name: 1-[(4-aminobutyl)sulfanyl]-2-bromobenzene
• Synonyms: 1-[(4-aminobutyl)sulfanyl]-2-bromobenzene

Database IDs

• MDL Number: MFCD12192170
• PubChem SID: 164332671
• PubChem CID: 12130488

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.022806432
• LogD (pH = 7.4): 0.44312
• Log P: 3.0467763
• Molar Refractivity: 63.9487 cm^3
• Polarizability: 24.965206 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.32

Product Information

• Purity: 95%