2-[(4-aminophenyl)sulfanyl]acetonitrile

• ChemBase ID: 44823
• Molecular Formular: C8H8N2S
• Molecular Mass: 164.22752
• Monoisotopic Mass: 164.04081927
• SMILES: N#CCSc1ccc(N)cc1
• Canonical SMILES: N#CCSc1ccc(cc1)N
• InChI: InChI=1S/C8H8N2S/c9-5-6-11-8-3-1-7(10)2-4-8/h1-4H,6,10H2
• InChIKey: CKCVIADFFKMFEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-aminophenyl)sulfanyl]acetonitrile
• IUPAC Traditional name: 2-[(4-aminophenyl)sulfanyl]acetonitrile
• Synonyms: 2-[(4-Aminophenyl)sulfanyl]acetonitrile; [(4-Aminophenyl)sulphanyl]acetonitrile; 4-[(Aminophenyl)thio]acetonitrile

Database IDs

• MDL Number: MFCD09543129
• PubChem SID: 162049586
• PubChem CID: 13954164

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9763641
• LogD (pH = 7.4): 0.9968674
• Log P: 0.9971353
• Molar Refractivity: 48.7288 cm^3
• Polarizability: 18.034508 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: >95%