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

• ChemBase ID: 267183
• Molecular Formular: C11H9ClN2S
• Molecular Mass: 236.72056
• Monoisotopic Mass: 236.01749698
• SMILES: c1(Sc2ncccc2)c(N)cccc1Cl
• Canonical SMILES: Nc1cccc(c1Sc1ccccn1)Cl
• InChI: InChI=1S/C11H9ClN2S/c12-8-4-3-5-9(13)11(8)15-10-6-1-2-7-14-10/h1-7H,13H2
• InChIKey: QECVIIDKHSLJPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11132366
• PubChem SID: 164323093
• PubChem CID: 28401606

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.31302
• LogD (pH = 7.4): 3.313888
• Log P: 3.313899
• Molar Refractivity: 66.4039 cm^3
• Polarizability: 25.08852 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 3.335

Product Information

• Purity: 95%