2-({2-[(4-chlorophenyl)sulfanyl]ethyl}amino)ethan-1-ol

• ChemBase ID: 311856
• Molecular Formular: C10H14ClNOS
• Molecular Mass: 231.74226
• Monoisotopic Mass: 231.04846275
• SMILES: c1(SCCNCCO)ccc(Cl)cc1
• Canonical SMILES: OCCNCCSc1ccc(cc1)Cl
• InChI: InChI=1S/C10H14ClNOS/c11-9-1-3-10(4-2-9)14-8-6-12-5-7-13/h1-4,12-13H,5-8H2
• InChIKey: PVDAYBKAWXZCJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(4-chlorophenyl)sulfanyl]ethyl}amino)ethan-1-ol
• IUPAC Traditional name: 2-({2-[(4-chlorophenyl)sulfanyl]ethyl}amino)ethanol
• Synonyms: 2-({2-[(4-chlorophenyl)thio]ethyl}amino)ethanol

Database IDs

• CAS Number: 434312-01-3
• MDL Number: MFCD03709337

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1775793
• LogD (pH = 7.4): 0.24110977
• Log P: 1.8913168
• Molar Refractivity: 62.8416 cm^3
• Polarizability: 24.744268 Å^3
• Polar Surface Area: 32.26 Å^2