4-(acetylsulfanyl)butanenitrile

• ChemBase ID: 159488
• Molecular Formular: C6H9NOS
• Molecular Mass: 143.20676
• Monoisotopic Mass: 143.04048491
• SMILES: CC(=O)SCCCC#N
• Canonical SMILES: N#CCCCSC(=O)C
• InChI: InChI=1S/C6H9NOS/c1-6(8)9-5-3-2-4-7/h2-3,5H2,1H3
• InChIKey: HCIMIXKFUKXMND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(acetylsulfanyl)butanenitrile
• IUPAC Traditional name: 4-(acetylsulfanyl)butanenitrile
• Synonyms: 4-Mercapto-butyronitrile Acetate; Ethanethioic Acid S-(3-Cyanopropyl) Ester; 4-Acetylthiobutyronitrile

Database IDs

• CAS Number: 4781-82-2
• PubChem SID: 162253623
• PubChem CID: 3603802

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.635006
• LogD (pH = 7.4): 0.635006
• Log P: 0.635006
• Molar Refractivity: 38.276 cm^3
• Polarizability: 14.810093 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Red Oil