2-(2-nitroethenyl)thiophene

• ChemBase ID: 87132
• Molecular Formular: C6H5NO2S
• Molecular Mass: 155.1744
• Monoisotopic Mass: 155.00409941
• SMILES: [N+](=O)(/C=C/c1cccs1)[O-]
• Canonical SMILES: [O-][N+](=O)/C=C/c1cccs1
• InChI: InChI=1S/C6H5NO2S/c8-7(9)4-3-6-2-1-5-10-6/h1-5H
• InChIKey: UTPOWFFIBWOQRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-nitroethenyl)thiophene; 2-[(E)-2-nitroethenyl]thiophene
• IUPAC Traditional name: 2-(B-nitrovinyl)thiophene
• Synonyms: 2-(2-nitrovinyl)thiophene; 2-[(E)-2-nitroethenyl]thiophene; (E)-2-(2-Nitroethenyl)thiophene

Database IDs

• CAS Number: 874-84-0; 34312-77-1
• MDL Number: MFCD00069434
• PubChem SID: 162074248
• PubChem CID: 687329

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0495293
• LogD (pH = 7.4): 2.0495293
• Log P: 2.0495293
• Molar Refractivity: 37.934 cm^3
• Polarizability: 14.4612 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.379

Product Information

• Purity: 95+%