4-sulfanylbenzonitrile

• ChemBase ID: 88112
• Molecular Formular: C7H5NS
• Molecular Mass: 135.1863
• Monoisotopic Mass: 135.01427017
• SMILES: Sc1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)S
• InChI: InChI=1S/C7H5NS/c8-5-6-1-3-7(9)4-2-6/h1-4,9H
• InChIKey: MVPUXVBBHWUOFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-sulfanylbenzonitrile
• IUPAC Traditional name: 4-sulfanylbenzonitrile
• Synonyms: 4-Mercaptobenzonitrile; 4-Sulphanylbenzonitrile; 4-Cyanothiophenol; 4-Thiobenzonitrile; 4-sulfanylbenzonitrile

Database IDs

• CAS Number: 36801-01-1
• MDL Number: MFCD00272354
• PubChem SID: 162075151
• PubChem CID: 585058

CALCULATED PROPERTIES

• Acid pKa: 5.5336676
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6528333
• LogD (pH = 7.4): 0.62493694
• Log P: 1.9225491
• Molar Refractivity: 39.7894 cm^3
• Polarizability: 15.205123 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C; 50-52°C
• Hydrophobicity(logP): 2.293

Safety Information

• Storage Warning: Harmful/Air Sensitive/Stench/Store under Argon/Keep Cold

Product Information

• Purity: 95%