2-[(4-methylphenyl)sulfanyl]-5-nitrobenzonitrile

• ChemBase ID: 54662
• Molecular Formular: C14H10N2O2S
• Molecular Mass: 270.3064
• Monoisotopic Mass: 270.04629857
• SMILES: [N+](=O)(c1cc(c(Sc2ccc(cc2)C)cc1)C#N)[O-]
• Canonical SMILES: N#Cc1cc(ccc1Sc1ccc(cc1)C)[N+](=O)[O-]
• InChI: InChI=1S/C14H10N2O2S/c1-10-2-5-13(6-3-10)19-14-7-4-12(16(17)18)8-11(14)9-15/h2-8H,1H3
• InChIKey: GTXAXMHFNMNONQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methylphenyl)sulfanyl]-5-nitrobenzonitrile
• IUPAC Traditional name: 2-[(4-methylphenyl)sulfanyl]-5-nitrobenzonitrile
• Synonyms: 2-[(4-Methylphenyl)sulfanyl]-5-nitrobenzonitrile

Database IDs

• MDL Number: MFCD05365803
• PubChem SID: 162059425
• PubChem CID: 2623422

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.471497
• LogD (pH = 7.4): 4.471497
• Log P: 4.471497
• Molar Refractivity: 76.8296 cm^3
• Polarizability: 28.412176 Å^3
• Polar Surface Area: 69.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120 °C; 118-120°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%