3-[(2-aminophenyl)sulfanyl]-2-methylpropanenitrile

• ChemBase ID: 272334
• Molecular Formular: C10H12N2S
• Molecular Mass: 192.28068
• Monoisotopic Mass: 192.07211939
• SMILES: N#CC(CSc1c(N)cccc1)C
• Canonical SMILES: N#CC(CSc1ccccc1N)C
• InChI: InChI=1S/C10H12N2S/c1-8(6-11)7-13-10-5-3-2-4-9(10)12/h2-5,8H,7,12H2,1H3
• InChIKey: LEJKBHPVLSGOKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-aminophenyl)sulfanyl]-2-methylpropanenitrile
• IUPAC Traditional name: 3-[(2-aminophenyl)sulfanyl]-2-methylpropanenitrile
• Synonyms: 3-[(2-aminophenyl)sulfanyl]-2-methylpropanenitrile

Database IDs

• MDL Number: MFCD18380652
• PubChem SID: 164328244
• PubChem CID: 50987511

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9809548
• LogD (pH = 7.4): 1.984643
• Log P: 1.9846902
• Molar Refractivity: 57.9043 cm^3
• Polarizability: 21.7245 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 1.095

Product Information

• Purity: 95%