4-{[2-(pyridin-2-yl)ethyl]sulfanyl}aniline

• ChemBase ID: 312074
• Molecular Formular: C13H14N2S
• Molecular Mass: 230.32866
• Monoisotopic Mass: 230.08776946
• SMILES: n1c(CCSc2ccc(N)cc2)cccc1
• Canonical SMILES: Nc1ccc(cc1)SCCc1ccccn1
• InChI: InChI=1S/C13H14N2S/c14-11-4-6-13(7-5-11)16-10-8-12-3-1-2-9-15-12/h1-7,9H,8,10,14H2
• InChIKey: KCDXOOIWMOCDAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(pyridin-2-yl)ethyl]sulfanyl}aniline
• IUPAC Traditional name: 4-{[2-(pyridin-2-yl)ethyl]sulfanyl}aniline
• Synonyms: (4-{[2-(2-pyridinyl)ethyl]thio}phenyl)amine

Database IDs

• CAS Number: 136401-56-4
• MDL Number: MFCD08753007

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1946528
• LogD (pH = 7.4): 2.4888208
• Log P: 2.4940443
• Molar Refractivity: 70.1994 cm^3
• Polarizability: 26.834225 Å^3
• Polar Surface Area: 38.91 Å^2