2-{[(4-chlorophenyl)methyl]sulfanyl}aniline

• ChemBase ID: 311246
• Molecular Formular: C13H12ClNS
• Molecular Mass: 249.75908
• Monoisotopic Mass: 249.03789807
• SMILES: S(c1c(N)cccc1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CSc1ccccc1N
• InChI: InChI=1S/C13H12ClNS/c14-11-7-5-10(6-8-11)9-16-13-4-2-1-3-12(13)15/h1-8H,9,15H2
• InChIKey: ICMGQEPYBCOVEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-chlorophenyl)methyl]sulfanyl}aniline
• IUPAC Traditional name: 2-{[(4-chlorophenyl)methyl]sulfanyl}aniline
• Synonyms: 2-[(4-chlorobenzyl)thio]aniline

Database IDs

• CAS Number: 43092-84-8
• MDL Number: MFCD02152597

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9944265
• LogD (pH = 7.4): 3.9972408
• Log P: 3.9972768
• Molar Refractivity: 72.9839 cm^3
• Polarizability: 27.814444 Å^3
• Polar Surface Area: 26.02 Å^2