1-(ethylsulfanyl)-2,5-dimethoxy-4-[(E)-2-nitroethenyl]benzene

• ChemBase ID: 168768
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: c1c(c(cc(c1OC)/C=C/[N+](=O)[O-])OC)SCC
• Canonical SMILES: CCSc1cc(OC)c(cc1OC)/C=C/[N+](=O)[O-]
• InChI: InChI=1S/C12H15NO4S/c1-4-18-12-8-10(16-2)9(5-6-13(14)15)7-11(12)17-3/h5-8H,4H2,1-3H3/b6-5+
• InChIKey: ZKNRQPAJRMNCMS-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethylsulfanyl)-2,5-dimethoxy-4-[(E)-2-nitroethenyl]benzene
• IUPAC Traditional name: 1-(ethylsulfanyl)-2,5-dimethoxy-4-[(E)-2-nitroethenyl]benzene
• Synonyms: 1-(Ethylthio)-2,5-dimethoxy-4-(2-nitroethenyl)benzene

Database IDs

• CAS Number: 681160-70-3
• PubChem SID: 162262900
• PubChem CID: 44719519

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6932526
• LogD (pH = 7.4): 2.6932526
• Log P: 2.6932526
• Molar Refractivity: 72.5314 cm^3
• Polarizability: 27.535072 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Hot Acetone; Hot Nitromethane; Hot Toluene
• Apperance: Fluorescent Orange Solid

Safety Information

• Storage Condition: Room Temp

DETAILS

Toronto Research Chemicals - E926750

A thiophenol derivative used in the preparation of dihydrofolate reductase inhibitors and potential antitumor agents.