2-[(4,5-dichloro-2-nitrophenyl)sulfanyl]aniline

• ChemBase ID: 81487
• Molecular Formular: C12H8Cl2N2O2S
• Molecular Mass: 315.17512
• Monoisotopic Mass: 313.96835387
• SMILES: [N+](=O)(c1cc(c(cc1Sc1ccccc1N)Cl)Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Cl)c(cc1Sc1ccccc1N)Cl
• InChI: InChI=1S/C12H8Cl2N2O2S/c13-7-5-10(16(17)18)12(6-8(7)14)19-11-4-2-1-3-9(11)15/h1-6H,15H2
• InChIKey: KXNDCIOCDDHPFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00097058
• PubChem SID: 162068606
• PubChem CID: 2777384

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4805603
• LogD (pH = 7.4): 4.4811354
• Log P: 4.481143
• Molar Refractivity: 80.3768 cm^3
• Polarizability: 29.813963 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true