4-(pyridin-4-ylsulfanyl)aniline

• ChemBase ID: 241333
• Molecular Formular: C11H10N2S
• Molecular Mass: 202.2755
• Monoisotopic Mass: 202.05646933
• SMILES: S(c1ccncc1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)Sc1ccncc1
• InChI: InChI=1S/C11H10N2S/c12-9-1-3-10(4-2-9)14-11-5-7-13-8-6-11/h1-8H,12H2
• InChIKey: DYOBZIUDPDIPKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-4-ylsulfanyl)aniline
• IUPAC Traditional name: 4-(pyridin-4-ylsulfanyl)aniline
• Synonyms: 4-(pyridin-4-ylsulfanyl)aniline

Database IDs

• MDL Number: MFCD08447091
• PubChem SID: 164297243
• PubChem CID: 11321628

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0446103
• LogD (pH = 7.4): 2.1144295
• Log P: 2.115397
• Molar Refractivity: 61.2856 cm^3
• Polarizability: 23.212736 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.936

Product Information

• Purity: 95%