2-{[(4-bromophenyl)methyl]sulfanyl}ethan-1-ol

• ChemBase ID: 312311
• Molecular Formular: C9H11BrOS
• Molecular Mass: 247.15204
• Monoisotopic Mass: 245.97139797
• SMILES: c1(Br)ccc(cc1)CSCCO
• Canonical SMILES: OCCSCc1ccc(cc1)Br
• InChI: InChI=1S/C9H11BrOS/c10-9-3-1-8(2-4-9)7-12-6-5-11/h1-4,11H,5-7H2
• InChIKey: SDIQKFMFLRFZFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-bromophenyl)methyl]sulfanyl}ethan-1-ol
• IUPAC Traditional name: 2-{[(4-bromophenyl)methyl]sulfanyl}ethanol
• Synonyms: 2-[(4-bromobenzyl)thio]ethanol

Database IDs

• CAS Number: 518316-24-0
• MDL Number: MFCD04308182

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.66324
• LogD (pH = 7.4): 2.66324
• Log P: 2.66324
• Molar Refractivity: 57.6718 cm^3
• Polarizability: 22.291761 Å^3
• Polar Surface Area: 20.23 Å^2