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

• ChemBase ID: 288090
• Molecular Formular: C10H13BrO2S
• Molecular Mass: 277.17802
• Monoisotopic Mass: 275.98196266
• SMILES: COC(OC)CSc1ccc(Br)cc1
• Canonical SMILES: COC(CSc1ccc(cc1)Br)OC
• InChI: InChI=1S/C10H13BrO2S/c1-12-10(13-2)7-14-9-5-3-8(11)4-6-9/h3-6,10H,7H2,1-2H3
• InChIKey: VQIHHPAQCBLSQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 118780-12-4
• PubChem SID: 180673621
• PubChem CID: 14175760

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1137557
• LogD (pH = 7.4): 3.1137557
• Log P: 3.1137557
• Molar Refractivity: 63.5779 cm^3
• Polarizability: 24.91579 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%