5-chloro-2-[(2,4-dimethylphenyl)sulfanyl]aniline

• ChemBase ID: 233707
• Molecular Formular: C14H14ClNS
• Molecular Mass: 263.78566
• Monoisotopic Mass: 263.05354813
• SMILES: S(c1c(cc(cc1)Cl)N)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)Sc1ccc(cc1N)Cl
• InChI: InChI=1S/C14H14ClNS/c1-9-3-5-13(10(2)7-9)17-14-6-4-11(15)8-12(14)16/h3-8H,16H2,1-2H3
• InChIKey: UBVXYMCCJBSXIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[(2,4-dimethylphenyl)sulfanyl]aniline
• IUPAC Traditional name: 5-chloro-2-[(2,4-dimethylphenyl)sulfanyl]aniline
• Synonyms: 5-chloro-2-[(2,4-dimethylphenyl)thio]aniline

Database IDs

• MDL Number: MFCD04620405
• PubChem SID: 164289617
• PubChem CID: 2492454

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.9634547
• LogD (pH = 7.4): 4.9639506
• Log P: 4.963957
• Molar Refractivity: 78.3297 cm^3
• Polarizability: 29.494095 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 5.261

Product Information

• Purity: 95%