2-(acetylsulfanyl)acetonitrile

• ChemBase ID: 81707
• Molecular Formular: C4H5NOS
• Molecular Mass: 115.1536
• Monoisotopic Mass: 115.00918479
• SMILES: N#CCSC(=O)C
• Canonical SMILES: CC(=O)SCC#N
• InChI: InChI=1S/C4H5NOS/c1-4(6)7-3-2-5/h3H2,1H3
• InChIKey: XMDLKUYYOPPWRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(acetylsulfanyl)acetonitrile
• IUPAC Traditional name: 2-(acetylsulfanyl)acetonitrile
• Synonyms: cyanomethyl ethanethioate; S-(Cyanomethyl) ethanethioate; (Acetylthio)acetonitrile; S-(Cyanomethyl) thioacetate

Database IDs

• CAS Number: 59463-56-8
• MDL Number: MFCD00173920
• PubChem SID: 162068826
• PubChem CID: 2777649

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.09822387
• LogD (pH = 7.4): -0.09822387
• Log P: -0.09822387
• Molar Refractivity: 28.92 cm^3
• Polarizability: 11.150018 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 226-227°C
• Flash Point: >110°C
• Density: 1.176
• Refractive Index: 1.495

Safety Information

• Storage Warning: Harmful/Irritant/Stench

Product Information

• Purity: 97%