3-chloro-4-(pyridin-2-ylsulfanyl)aniline

• ChemBase ID: 266964
• Molecular Formular: C11H9ClN2S
• Molecular Mass: 236.72056
• Monoisotopic Mass: 236.01749698
• SMILES: c1(Sc2ncccc2)c(cc(N)cc1)Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)Sc1ccccn1
• InChI: InChI=1S/C11H9ClN2S/c12-9-7-8(13)4-5-10(9)15-11-3-1-2-6-14-11/h1-7H,13H2
• InChIKey: PACAIUWMHIKTMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(pyridin-2-ylsulfanyl)aniline
• IUPAC Traditional name: 3-chloro-4-(pyridin-2-ylsulfanyl)aniline
• Synonyms: 3-chloro-4-(pyridin-2-ylsulfanyl)aniline

Database IDs

• MDL Number: MFCD05855323
• PubChem SID: 164322874
• PubChem CID: 1506604

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.311992
• LogD (pH = 7.4): 3.313875
• Log P: 3.313899
• Molar Refractivity: 66.4039 cm^3
• Polarizability: 25.085108 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 3.335

Product Information

• Purity: 95%