2-(ethylsulfanyl)propanenitrile

• ChemBase ID: 240276
• Molecular Formular: C5H9NS
• Molecular Mass: 115.19666
• Monoisotopic Mass: 115.04557029
• SMILES: N#CC(SCC)C
• Canonical SMILES: CC(C#N)SCC
• InChI: InChI=1S/C5H9NS/c1-3-7-5(2)4-6/h5H,3H2,1-2H3
• InChIKey: VVOIVFPLDQYDNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylsulfanyl)propanenitrile
• IUPAC Traditional name: 2-(ethylsulfanyl)propanenitrile
• Synonyms: 2-(ethylsulfanyl)propanenitrile

Database IDs

• MDL Number: MFCD16040436
• PubChem SID: 164296186
• PubChem CID: 13197973

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.269972
• LogD (pH = 7.4): 1.269972
• Log P: 1.269972
• Molar Refractivity: 33.3949 cm^3
• Polarizability: 12.846988 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.722

Product Information

• Purity: 95%