2-{[(2-chlorophenyl)methyl]sulfanyl}aniline

• ChemBase ID: 312577
• Molecular Formular: C13H12ClNS
• Molecular Mass: 249.75908
• Monoisotopic Mass: 249.03789807
• SMILES: S(Cc1c(Cl)cccc1)c1c(N)cccc1
• Canonical SMILES: Nc1ccccc1SCc1ccccc1Cl
• InChI: InChI=1S/C13H12ClNS/c14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)15/h1-8H,9,15H2
• InChIKey: QOASDNHXNXTVFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-chlorophenyl)methyl]sulfanyl}aniline
• IUPAC Traditional name: 2-{[(2-chlorophenyl)methyl]sulfanyl}aniline
• Synonyms: 2-[(2-chlorobenzyl)thio]aniline

Database IDs

• CAS Number: 144214-40-4
• MDL Number: MFCD00277038

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.994429
• LogD (pH = 7.4): 3.9972408
• Log P: 3.9972768
• Molar Refractivity: 72.9839 cm^3
• Polarizability: 27.818586 Å^3
• Polar Surface Area: 26.02 Å^2