3-(cyclohexylsulfanyl)-5-nitroaniline

• ChemBase ID: 35810
• Molecular Formular: C12H16N2O2S
• Molecular Mass: 252.33264
• Monoisotopic Mass: 252.09324876
• SMILES: [N+](=O)(c1cc(SC2CCCCC2)cc(c1)N)[O-]
• Canonical SMILES: Nc1cc(SC2CCCCC2)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C12H16N2O2S/c13-9-6-10(14(15)16)8-12(7-9)17-11-4-2-1-3-5-11/h6-8,11H,1-5,13H2
• InChIKey: WARDSNBFFKRZAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclohexylsulfanyl)-5-nitroaniline
• IUPAC Traditional name: 3-(cyclohexylsulfanyl)-5-nitroaniline
• Synonyms: 3-(Cyclohexylthio)-5-nitroaniline

Database IDs

• MDL Number: MFCD03419518
• PubChem SID: 160999117
• PubChem CID: 25219811

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3041215
• LogD (pH = 7.4): 3.3042343
• Log P: 3.3042357
• Molar Refractivity: 71.9546 cm^3
• Polarizability: 26.696997 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