3-[(4-methylphenyl)sulfanyl]-5-nitroaniline

• ChemBase ID: 35811
• Molecular Formular: C13H12N2O2S
• Molecular Mass: 260.31158
• Monoisotopic Mass: 260.06194863
• SMILES: [N+](=O)(c1cc(Sc2ccc(cc2)C)cc(c1)N)[O-]
• Canonical SMILES: Nc1cc(Sc2ccc(cc2)C)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C13H12N2O2S/c1-9-2-4-12(5-3-9)18-13-7-10(14)6-11(8-13)15(16)17/h2-8H,14H2,1H3
• InChIKey: ULHRWSHZTLQPLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methylphenyl)sulfanyl]-5-nitroaniline
• IUPAC Traditional name: 3-[(4-methylphenyl)sulfanyl]-5-nitroaniline
• Synonyms: 3-[(4-Methylphenyl)thio]-5-nitroaniline

Database IDs

• MDL Number: MFCD03419354
• PubChem SID: 160999118
• PubChem CID: 843280

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7863965
• LogD (pH = 7.4): 3.786474
• Log P: 3.786475
• Molar Refractivity: 75.8084 cm^3
• Polarizability: 27.716532 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false