1,4-diethoxy-2-[(4-methylphenyl)sulfanyl]-5-nitrobenzene

• ChemBase ID: 112208
• Molecular Formular: C17H19NO4S
• Molecular Mass: 333.40206
• Monoisotopic Mass: 333.10347909
• SMILES: CCOc1cc(Sc2ccc(C)cc2)c(OCC)cc1[N+](=O)[O-]
• Canonical SMILES: CCOc1cc([N+](=O)[O-])c(cc1Sc1ccc(cc1)C)OCC
• InChI: InChI=1S/C17H19NO4S/c1-4-21-15-11-17(23-13-8-6-12(3)7-9-13)16(22-5-2)10-14(15)18(19)20/h6-11H,4-5H2,1-3H3
• InChIKey: JRKVBFFPQZNRRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diethoxy-2-[(4-methylphenyl)sulfanyl]-5-nitrobenzene
• IUPAC Traditional name: 1,4-diethoxy-2-[(4-methylphenyl)sulfanyl]-5-nitrobenzene
• Synonyms: 1-NITRO-2,5-DIETHOXY-4-p-TOLYL PHENYL MERCAPTAN

Database IDs

• PubChem SID: 162106681
• PubChem CID: 110185

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.0136743
• LogD (pH = 7.4): 5.0136743
• Log P: 5.0136743
• Molar Refractivity: 93.5316 cm^3
• Polarizability: 35.30883 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05222920

MP Biomedicals Rare Chemical collection