2-{[(3-methylphenyl)methyl]sulfanyl}aniline

• ChemBase ID: 307756
• Molecular Formular: C14H15NS
• Molecular Mass: 229.3406
• Monoisotopic Mass: 229.09252049
• SMILES: S(c1c(N)cccc1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CSc1ccccc1N
• InChI: InChI=1S/C14H15NS/c1-11-5-4-6-12(9-11)10-16-14-8-3-2-7-13(14)15/h2-9H,10,15H2,1H3
• InChIKey: IVPDRICJTLXQCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-methylphenyl)methyl]sulfanyl}aniline
• IUPAC Traditional name: 2-{[(3-methylphenyl)methyl]sulfanyl}aniline
• Synonyms: 2-[(3-methylbenzyl)thio]aniline

Database IDs

• CAS Number: 710967-01-4
• MDL Number: MFCD03551820

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.90137
• LogD (pH = 7.4): 3.9065866
• Log P: 3.9066536
• Molar Refractivity: 73.2203 cm^3
• Polarizability: 27.77186 Å^3
• Polar Surface Area: 26.02 Å^2