1-(ethanesulfonyl)piperidine-3-carbonitrile

• ChemBase ID: 281220
• Molecular Formular: C8H14N2O2S
• Molecular Mass: 202.27396
• Monoisotopic Mass: 202.0775987
• SMILES: S(=O)(=O)(N1CC(C#N)CCC1)CC
• Canonical SMILES: N#CC1CCCN(C1)S(=O)(=O)CC
• InChI: InChI=1S/C8H14N2O2S/c1-2-13(11,12)10-5-3-4-8(6-9)7-10/h8H,2-5,7H2,1H3
• InChIKey: YWFOUDDOSHTXCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethanesulfonyl)piperidine-3-carbonitrile
• IUPAC Traditional name: 1-(ethanesulfonyl)piperidine-3-carbonitrile
• Synonyms: 1-(ethylsulfonyl)piperidine-3-carbonitrile

Database IDs

• MDL Number: MFCD11099944
• PubChem SID: 180666751
• PubChem CID: 43810960

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.29193324
• LogD (pH = 7.4): -0.29193324
• Log P: -0.29193324
• Molar Refractivity: 49.9399 cm^3
• Polarizability: 19.952003 Å^3
• Polar Surface Area: 61.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.375

Product Information

• Purity: 95%