2-[(4-methylpiperidin-1-yl)sulfonyl]ethan-1-amine

• ChemBase ID: 306432
• Molecular Formular: C8H18N2O2S
• Molecular Mass: 206.30572
• Monoisotopic Mass: 206.10889883
• SMILES: S(=O)(=O)(N1CCC(CC1)C)CCN
• Canonical SMILES: NCCS(=O)(=O)N1CCC(CC1)C
• InChI: InChI=1S/C8H18N2O2S/c1-8-2-5-10(6-3-8)13(11,12)7-4-9/h8H,2-7,9H2,1H3
• InChIKey: NKNUNVASIQRYJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methylpiperidin-1-yl)sulfonyl]ethan-1-amine
• IUPAC Traditional name: 2-(4-methylpiperidin-1-ylsulfonyl)ethanamine
• Synonyms: 2-[(4-methylpiperidin-1-yl)sulfonyl]ethanamine

Database IDs

• CAS Number: 924873-23-4
• MDL Number: MFCD09028403

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2841806
• LogD (pH = 7.4): -1.677633
• Log P: -0.59530675
• Molar Refractivity: 52.6245 cm^3
• Polarizability: 21.597046 Å^3
• Polar Surface Area: 63.4 Å^2