3-amino-4-(phenylsulfanyl)benzonitrile

• ChemBase ID: 39746
• Molecular Formular: C13H10N2S
• Molecular Mass: 226.2969
• Monoisotopic Mass: 226.05646933
• SMILES: c1(Sc2ccccc2)c(cc(cc1)C#N)N
• Canonical SMILES: N#Cc1ccc(c(c1)N)Sc1ccccc1
• InChI: InChI=1S/C13H10N2S/c14-9-10-6-7-13(12(15)8-10)16-11-4-2-1-3-5-11/h1-8H,15H2
• InChIKey: JZJNVBOMYDXLIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(phenylsulfanyl)benzonitrile
• IUPAC Traditional name: 3-amino-4-(phenylsulfanyl)benzonitrile
• Synonyms: 3-Amino-4-(phenylsulfanyl)benzenecarbonitrile; 2-Amino-4-cyanodiphenyl thioether

Database IDs

• CAS Number: 337923-85-0
• MDL Number: MFCD00793304
• PubChem SID: 161003053
• PubChem CID: 2735401

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1890852
• LogD (pH = 7.4): 3.1891644
• Log P: 3.1891656
• Molar Refractivity: 69.1641 cm^3
• Polarizability: 25.950285 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 106 °C; 103-106°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%