1-(butane-1-sulfonyl)piperidine-4-carbonitrile

• ChemBase ID: 281224
• Molecular Formular: C10H18N2O2S
• Molecular Mass: 230.32712
• Monoisotopic Mass: 230.10889883
• SMILES: S(=O)(=O)(N1CCC(C#N)CC1)CCCC
• Canonical SMILES: CCCCS(=O)(=O)N1CCC(CC1)C#N
• InChI: InChI=1S/C10H18N2O2S/c1-2-3-8-15(13,14)12-6-4-10(9-11)5-7-12/h10H,2-8H2,1H3
• InChIKey: HEPYNMLGEUFRNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butane-1-sulfonyl)piperidine-4-carbonitrile
• IUPAC Traditional name: 1-(butane-1-sulfonyl)piperidine-4-carbonitrile
• Synonyms: 1-(butylsulfonyl)piperidine-4-carbonitrile

Database IDs

• MDL Number: MFCD11099948
• PubChem SID: 180666755
• PubChem CID: 39247834

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.51925033
• LogD (pH = 7.4): 0.51925033
• Log P: 0.51925033
• Molar Refractivity: 59.2189 cm^3
• Polarizability: 23.610287 Å^3
• Polar Surface Area: 61.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.451

Product Information

• Purity: 95%