1-{2-[(2-aminoethyl)sulfanyl]ethoxy}-3-bromobenzene

• ChemBase ID: 273369
• Molecular Formular: C10H14BrNOS
• Molecular Mass: 276.19326
• Monoisotopic Mass: 274.99794707
• SMILES: c1c(Br)cccc1OCCSCCN
• Canonical SMILES: NCCSCCOc1cccc(c1)Br
• InChI: InChI=1S/C10H14BrNOS/c11-9-2-1-3-10(8-9)13-5-7-14-6-4-12/h1-3,8H,4-7,12H2
• InChIKey: ICOXAMUEBNDJNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2-aminoethyl)sulfanyl]ethoxy}-3-bromobenzene
• IUPAC Traditional name: 1-{2-[(2-aminoethyl)sulfanyl]ethoxy}-3-bromobenzene
• Synonyms: 1-{2-[(2-aminoethyl)sulfanyl]ethoxy}-3-bromobenzene

Database IDs

• MDL Number: MFCD11577801
• PubChem SID: 164329279
• PubChem CID: 28918414

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6852538
• LogD (pH = 7.4): 0.08159282
• Log P: 2.320027
• Molar Refractivity: 65.4229 cm^3
• Polarizability: 25.699184 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.86

Product Information

• Purity: 95%