3-[(pyridin-2-ylsulfanyl)methyl]aniline

• ChemBase ID: 266131
• Molecular Formular: C12H12N2S
• Molecular Mass: 216.30208
• Monoisotopic Mass: 216.07211939
• SMILES: c1(ncccc1)SCc1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)CSc1ccccn1
• InChI: InChI=1S/C12H12N2S/c13-11-5-3-4-10(8-11)9-15-12-6-1-2-7-14-12/h1-8H,9,13H2
• InChIKey: WHWVLAXMWKZUPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(pyridin-2-ylsulfanyl)methyl]aniline
• IUPAC Traditional name: 3-[(pyridin-2-ylsulfanyl)methyl]aniline
• Synonyms: 3-[(pyridin-2-ylsulfanyl)methyl]aniline

Database IDs

• MDL Number: MFCD11134012
• PubChem SID: 164322041
• PubChem CID: 28402293

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7494557
• LogD (pH = 7.4): 2.7697532
• Log P: 2.7700171
• Molar Refractivity: 66.3357 cm^3
• Polarizability: 25.085981 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.125

Product Information

• Purity: 95%