3-[(2-aminophenyl)sulfanyl]propanenitrile

• ChemBase ID: 82289
• Molecular Formular: C9H10N2S
• Molecular Mass: 178.2541
• Monoisotopic Mass: 178.05646933
• SMILES: N#CCCSc1ccccc1N
• Canonical SMILES: N#CCCSc1ccccc1N
• InChI: InChI=1S/C9H10N2S/c10-6-3-7-12-9-5-2-1-4-8(9)11/h1-2,4-5H,3,7,11H2
• InChIKey: QPVYTARWIXLUFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-aminophenyl)sulfanyl]propanenitrile
• IUPAC Traditional name: 3-[(2-aminophenyl)sulfanyl]propanenitrile
• Synonyms: 3-[(2-aminophenyl)thio]propanenitrile; 3-[(2-aminophenyl)sulfanyl]propanenitrile

Database IDs

• CAS Number: 4327-52-0
• MDL Number: MFCD00047835
• PubChem SID: 162069408
• PubChem CID: 2778332

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4382108
• LogD (pH = 7.4): 1.4416598
• Log P: 1.4417039
• Molar Refractivity: 53.3298 cm^3
• Polarizability: 19.880554 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): 0.786

Product Information

• Purity: 95%