3-nitro-5-(propylsulfanyl)aniline

• ChemBase ID: 35812
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: [N+](=O)(c1cc(cc(c1)SCCC)N)[O-]
• Canonical SMILES: CCCSc1cc(N)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C9H12N2O2S/c1-2-3-14-9-5-7(10)4-8(6-9)11(12)13/h4-6H,2-3,10H2,1H3
• InChIKey: WHOCGHKSHYHXDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-5-(propylsulfanyl)aniline
• IUPAC Traditional name: 3-nitro-5-(propylsulfanyl)aniline
• Synonyms: 3-Nitro-5-(propylthio)aniline

Database IDs

• MDL Number: MFCD12027402
• PubChem SID: 160999119
• PubChem CID: 4327967

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4879718
• LogD (pH = 7.4): 2.4880724
• Log P: 2.4880736
• Molar Refractivity: 60.1638 cm^3
• Polarizability: 21.908014 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false