1-methanesulfonylpyrrolidine-2-carbonitrile

• ChemBase ID: 256054
• Molecular Formular: C6H10N2O2S
• Molecular Mass: 174.2208
• Monoisotopic Mass: 174.04629857
• SMILES: S(=O)(=O)(N1C(C#N)CCC1)C
• Canonical SMILES: N#CC1CCCN1S(=O)(=O)C
• InChI: InChI=1S/C6H10N2O2S/c1-11(9,10)8-4-2-3-6(8)5-7/h6H,2-4H2,1H3
• InChIKey: NEIYATXHXDDTCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonylpyrrolidine-2-carbonitrile
• IUPAC Traditional name: 1-methanesulfonylpyrrolidine-2-carbonitrile
• Synonyms: 1-(methylsulfonyl)pyrrolidine-2-carbonitrile

Database IDs

• MDL Number: MFCD10686736
• PubChem SID: 164311964
• PubChem CID: 42956323

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.93421143
• LogD (pH = 7.4): -0.93421143
• Log P: -0.93421143
• Molar Refractivity: 40.2105 cm^3
• Polarizability: 16.306171 Å^3
• Polar Surface Area: 61.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): -0.329

Product Information

• Purity: 95%