4-methoxy-N-[(Z)-1-(methylsulfanyl)-2-nitroethenyl]aniline

• ChemBase ID: 40591
• Molecular Formular: C10H12N2O3S
• Molecular Mass: 240.27888
• Monoisotopic Mass: 240.05686325
• SMILES: [N+](=O)(/C=C(/Nc1ccc(cc1)OC)\SC)[O-]
• Canonical SMILES: COc1ccc(cc1)N/C(=C/[N+](=O)[O-])/SC
• InChI: InChI=1S/C10H12N2O3S/c1-15-9-5-3-8(4-6-9)11-10(16-2)7-12(13)14/h3-7,11H,1-2H3/b10-7-
• InChIKey: KTGOPTAYWAHLCN-YFHOEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-[(Z)-1-(methylsulfanyl)-2-nitroethenyl]aniline
• IUPAC Traditional name: 4-methoxy-N-[(Z)-1-(methylsulfanyl)-2-nitroethenyl]aniline
• Synonyms: 4-Methoxy-N-[1-(methylsulfanyl)-2-nitrovinyl]aniline

Database IDs

• MDL Number: MFCD00138259
• PubChem SID: 162045354
• PubChem CID: 6381231

CALCULATED PROPERTIES

• Acid pKa: 11.185609
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3890314
• LogD (pH = 7.4): 2.3889647
• Log P: 2.3890324
• Molar Refractivity: 74.7677 cm^3
• Polarizability: 24.274574 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 158 °C; 157-158.5°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%