1-bromo-4-[(2,2-diethoxyethyl)sulfanyl]benzene

• ChemBase ID: 247482
• Molecular Formular: C12H17BrO2S
• Molecular Mass: 305.23118
• Monoisotopic Mass: 304.01326278
• SMILES: S(c1ccc(Br)cc1)CC(OCC)OCC
• Canonical SMILES: CCOC(CSc1ccc(cc1)Br)OCC
• InChI: InChI=1S/C12H17BrO2S/c1-3-14-12(15-4-2)9-16-11-7-5-10(13)6-8-11/h5-8,12H,3-4,9H2,1-2H3
• InChIKey: PJKXVSLKUBXRSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-[(2,2-diethoxyethyl)sulfanyl]benzene
• IUPAC Traditional name: 1-bromo-4-[(2,2-diethoxyethyl)sulfanyl]benzene
• Synonyms: 1-bromo-4-[(2,2-diethoxyethyl)sulfanyl]benzene

Database IDs

• MDL Number: MFCD09955275
• PubChem SID: 164303392
• PubChem CID: 11833671

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8273716
• LogD (pH = 7.4): 3.8273716
• Log P: 3.8273716
• Molar Refractivity: 73.0751 cm^3
• Polarizability: 28.560507 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.795

Product Information

• Purity: 95%