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

• ChemBase ID: 312594
• Molecular Formular: C13H12FNS
• Molecular Mass: 233.3044832
• Monoisotopic Mass: 233.06744861
• SMILES: S(Cc1c(F)cccc1)c1c(N)cccc1
• Canonical SMILES: Nc1ccccc1SCc1ccccc1F
• InChI: InChI=1S/C13H12FNS/c14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)15/h1-8H,9,15H2
• InChIKey: AVRBBNGIGYOUHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 710966-54-4
• MDL Number: MFCD03551768

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.53307
• LogD (pH = 7.4): 3.535898
• Log P: 3.535934
• Molar Refractivity: 68.3955 cm^3
• Polarizability: 25.59609 Å^3
• Polar Surface Area: 26.02 Å^2