3-amino-4-[(4-methylphenyl)sulfanyl]benzonitrile

• ChemBase ID: 39747
• Molecular Formular: C14H12N2S
• Molecular Mass: 240.32348
• Monoisotopic Mass: 240.07211939
• SMILES: c1(Sc2ccc(cc2)C)c(cc(cc1)C#N)N
• Canonical SMILES: N#Cc1ccc(c(c1)N)Sc1ccc(cc1)C
• InChI: InChI=1S/C14H12N2S/c1-10-2-5-12(6-3-10)17-14-7-4-11(9-15)8-13(14)16/h2-8H,16H2,1H3
• InChIKey: LIHSBHCLTABYTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-[(4-methylphenyl)sulfanyl]benzonitrile
• IUPAC Traditional name: 3-amino-4-[(4-methylphenyl)sulfanyl]benzonitrile
• Synonyms: 3-Amino-4-[(4-methylphenyl)sulfanyl]-benzenecarbonitrile; 3-amino-4-[(4-methylphenyl)sulfanyl]benzenecarbonitrile

Database IDs

• MDL Number: MFCD00793310
• PubChem SID: 161003054
• PubChem CID: 1475408

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.702498
• LogD (pH = 7.4): 3.7025857
• Log P: 3.702587
• Molar Refractivity: 74.2053 cm^3
• Polarizability: 27.715624 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 101 °C; 98-101°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%