2-({2-[(2-aminophenyl)sulfanyl]ethyl}sulfanyl)aniline

• ChemBase ID: 81002
• Molecular Formular: C14H16N2S2
• Molecular Mass: 276.42024
• Monoisotopic Mass: 276.07549052
• SMILES: S(c1c(cccc1)N)CCSc1ccccc1N
• Canonical SMILES: Nc1ccccc1SCCSc1ccccc1N
• InChI: InChI=1S/C14H16N2S2/c15-11-5-1-3-7-13(11)17-9-10-18-14-8-4-2-6-12(14)16/h1-8H,9-10,15-16H2
• InChIKey: BSYVFGQQLJNJJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(2-aminophenyl)sulfanyl]ethyl}sulfanyl)aniline
• IUPAC Traditional name: 2-({2-[(2-aminophenyl)sulfanyl]ethyl}sulfanyl)aniline
• Synonyms: 2-({2-[(2-aminophenyl)thio]ethyl}thio)aniline

Database IDs

• MDL Number: MFCD00119787
• PubChem SID: 162068121
• PubChem CID: 92343

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8448699
• LogD (pH = 7.4): 2.8540602
• Log P: 2.8541782
• Molar Refractivity: 85.472 cm^3
• Polarizability: 32.002346 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true