5-amino-2-[(4-methylphenyl)sulfanyl]benzonitrile

• ChemBase ID: 40022
• Molecular Formular: C14H12N2S
• Molecular Mass: 240.32348
• Monoisotopic Mass: 240.07211939
• SMILES: c1(c(Sc2ccc(cc2)C)ccc(c1)N)C#N
• Canonical SMILES: N#Cc1cc(N)ccc1Sc1ccc(cc1)C
• InChI: InChI=1S/C14H12N2S/c1-10-2-5-13(6-3-10)17-14-7-4-12(16)8-11(14)9-15/h2-8H,16H2,1H3
• InChIKey: MPGSZAWAWIUJLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-[(4-methylphenyl)sulfanyl]benzonitrile
• IUPAC Traditional name: 5-amino-2-[(4-methylphenyl)sulfanyl]benzonitrile
• Synonyms: 5-amino-2-[(4-methylphenyl)sulfanyl]benzenecarbonitrile; 5-Amino-2-[(4-methylphenyl)sulfanyl]-benzenecarbonitrile

Database IDs

• CAS Number: 303148-03-0
• MDL Number: MFCD00793509
• PubChem SID: 162044785
• PubChem CID: 2767428

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7020597
• LogD (pH = 7.4): 3.7025802
• Log P: 3.702587
• Molar Refractivity: 74.2053 cm^3
• Polarizability: 27.716848 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 96 °C; 93-96°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%