2-(pyrrolidine-1-sulfonyl)ethan-1-amine

• ChemBase ID: 308457
• Molecular Formular: C6H14N2O2S
• Molecular Mass: 178.25256
• Monoisotopic Mass: 178.0775987
• SMILES: S(=O)(=O)(N1CCCC1)CCN
• Canonical SMILES: NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C6H14N2O2S/c7-3-6-11(9,10)8-4-1-2-5-8/h1-7H2
• InChIKey: JRFULQLOOJLLNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidine-1-sulfonyl)ethan-1-amine
• IUPAC Traditional name: 2-(pyrrolidine-1-sulfonyl)ethanamine
• Synonyms: 2-(1-pyrrolidinylsulfonyl)ethanamine

Database IDs

• CAS Number: 31644-52-7
• MDL Number: MFCD05237226

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.0157685
• LogD (pH = 7.4): -2.409221
• Log P: -1.3268945
• Molar Refractivity: 43.4749 cm^3
• Polarizability: 17.934917 Å^3
• Polar Surface Area: 63.4 Å^2