5-nitro-2-(thiophen-2-ylsulfanyl)aniline

• ChemBase ID: 241246
• Molecular Formular: C10H8N2O2S2
• Molecular Mass: 252.31272
• Monoisotopic Mass: 252.00271951
• SMILES: [N+](=O)(c1cc(c(Sc2sccc2)cc1)N)[O-]
• Canonical SMILES: Nc1cc(ccc1Sc1cccs1)[N+](=O)[O-]
• InChI: InChI=1S/C10H8N2O2S2/c11-8-6-7(12(13)14)3-4-9(8)16-10-2-1-5-15-10/h1-6H,11H2
• InChIKey: OKFFNHCCCNRROG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(thiophen-2-ylsulfanyl)aniline
• IUPAC Traditional name: 5-nitro-2-(thiophen-2-ylsulfanyl)aniline
• Synonyms: 5-nitro-2-(thiophen-2-ylsulfanyl)aniline

Database IDs

• MDL Number: MFCD16777969
• PubChem SID: 164297156
• PubChem CID: 62507816

CALCULATED PROPERTIES

• Acid pKa: 19.435427
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.219476
• LogD (pH = 7.4): 3.2194912
• Log P: 3.2194915
• Molar Refractivity: 67.0329 cm^3
• Polarizability: 24.6655 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 3.292

Product Information

• Purity: 95%