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

• ChemBase ID: 40246
• Molecular Formular: C14H12N2OS
• Molecular Mass: 256.32288
• Monoisotopic Mass: 256.06703401
• SMILES: c1(c(Sc2ccc(cc2)OC)ccc(c1)N)C#N
• Canonical SMILES: N#Cc1cc(N)ccc1Sc1ccc(cc1)OC
• InChI: InChI=1S/C14H12N2OS/c1-17-12-3-5-13(6-4-12)18-14-7-2-11(16)8-10(14)9-15/h2-8H,16H2,1H3
• InChIKey: BCDNWSWZPYKQIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 306980-92-7
• MDL Number: MFCD00793542
• PubChem SID: 162045009
• PubChem CID: 2769212

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.031051
• LogD (pH = 7.4): 3.0314887
• Log P: 3.0314941
• Molar Refractivity: 75.6273 cm^3
• Polarizability: 28.448112 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 121 °C; 120-121°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%