4-[(pyridin-3-ylmethyl)sulfanyl]aniline

• ChemBase ID: 252300
• Molecular Formular: C12H12N2S
• Molecular Mass: 216.30208
• Monoisotopic Mass: 216.07211939
• SMILES: n1cc(CSc2ccc(N)cc2)ccc1
• Canonical SMILES: Nc1ccc(cc1)SCc1cccnc1
• InChI: InChI=1S/C12H12N2S/c13-11-3-5-12(6-4-11)15-9-10-2-1-7-14-8-10/h1-8H,9,13H2
• InChIKey: MMBPOQASTKXFCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(pyridin-3-ylmethyl)sulfanyl]aniline
• IUPAC Traditional name: 4-[(pyridin-3-ylmethyl)sulfanyl]aniline
• Synonyms: 4-[(pyridin-3-ylmethyl)thio]aniline

Database IDs

• MDL Number: MFCD02755401
• PubChem SID: 164308210
• PubChem CID: 3642065

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.07121
• LogD (pH = 7.4): 2.1741188
• Log P: 2.1755598
• Molar Refractivity: 66.0222 cm^3
• Polarizability: 25.064974 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 1.545

Product Information

• Purity: 95%