3-chloro-2-[(4-methylphenyl)sulfanyl]aniline

• ChemBase ID: 83643
• Molecular Formular: C13H12ClNS
• Molecular Mass: 249.75908
• Monoisotopic Mass: 249.03789807
• SMILES: S(c1c(cccc1Cl)N)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Sc1c(N)cccc1Cl
• InChI: InChI=1S/C13H12ClNS/c1-9-5-7-10(8-6-9)16-13-11(14)3-2-4-12(13)15/h2-8H,15H2,1H3
• InChIKey: SNUKATAODXKQMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-[(4-methylphenyl)sulfanyl]aniline
• IUPAC Traditional name: 3-chloro-2-[(4-methylphenyl)sulfanyl]aniline
• Synonyms: 3-chloro-2-[(4-methylphenyl)sulfanyl]aniline; 3-chloro-2-[(4-methylphenyl)thio]aniline

Database IDs

• MDL Number: MFCD00126509
• PubChem SID: 162070760
• PubChem CID: 2780659

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.449835
• LogD (pH = 7.4): 4.4505267
• Log P: 4.4505353
• Molar Refractivity: 73.2885 cm^3
• Polarizability: 27.744562 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.746

Product Information

• Purity: 95%