1-(butane-1-sulfonyl)pyrrolidine-2-carbonitrile

• ChemBase ID: 281215
• Molecular Formular: C9H16N2O2S
• Molecular Mass: 216.30054
• Monoisotopic Mass: 216.09324876
• SMILES: S(=O)(=O)(N1C(C#N)CCC1)CCCC
• Canonical SMILES: CCCCS(=O)(=O)N1CCCC1C#N
• InChI: InChI=1S/C9H16N2O2S/c1-2-3-7-14(12,13)11-6-4-5-9(11)8-10/h9H,2-7H2,1H3
• InChIKey: VNBZLKTYJQYLSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butane-1-sulfonyl)pyrrolidine-2-carbonitrile
• IUPAC Traditional name: 1-(butane-1-sulfonyl)pyrrolidine-2-carbonitrile
• Synonyms: 1-(butylsulfonyl)pyrrolidine-2-carbonitrile

Database IDs

• MDL Number: MFCD11099939
• PubChem SID: 180666746
• PubChem CID: 43810955

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5418768
• LogD (pH = 7.4): 0.5418768
• Log P: 0.5418768
• Molar Refractivity: 54.2079 cm^3
• Polarizability: 21.779911 Å^3
• Polar Surface Area: 61.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.258

Product Information

• Purity: 95%