1-(ethanesulfonyl)piperidine-4-carbonitrile

• ChemBase ID: 281223
• Molecular Formular: C8H14N2O2S
• Molecular Mass: 202.27396
• Monoisotopic Mass: 202.0775987
• SMILES: S(=O)(=O)(N1CCC(C#N)CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCC(CC1)C#N
• InChI: InChI=1S/C8H14N2O2S/c1-2-13(11,12)10-5-3-8(7-9)4-6-10/h8H,2-6H2,1H3
• InChIKey: SKAIZQANONWURG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethanesulfonyl)piperidine-4-carbonitrile
• IUPAC Traditional name: 1-(ethanesulfonyl)piperidine-4-carbonitrile
• Synonyms: 1-(ethylsulfonyl)piperidine-4-carbonitrile

Database IDs

• MDL Number: MFCD11099947
• PubChem SID: 180666754
• PubChem CID: 39240504

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4478407
• LogD (pH = 7.4): -0.4478407
• Log P: -0.4478407
• Molar Refractivity: 50.0939 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): -0.607

Product Information

• Purity: 95%