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

• ChemBase ID: 34428
• Molecular Formular: C8H18N2O2S
• Molecular Mass: 206.30572
• Monoisotopic Mass: 206.10889883
• SMILES: NCCS(=O)(=O)N1CCCCCC1
• Canonical SMILES: NCCS(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C8H18N2O2S/c9-5-8-13(11,12)10-6-3-1-2-4-7-10/h1-9H2
• InChIKey: NUQMYTVRCBDREG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepane-1-sulfonyl)ethan-1-amine
• IUPAC Traditional name: 2-(azepane-1-sulfonyl)ethanamine
• Synonyms: 2-(Azepan-1-ylsulfonyl)ethanamine

Database IDs

• MDL Number: MFCD09041181
• PubChem SID: 160997735
• PubChem CID: 22692377

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.126631
• LogD (pH = 7.4): -1.5200835
• Log P: -0.43775716
• Molar Refractivity: 52.6769 cm^3
• Polarizability: 21.597046 Å^3
• Polar Surface Area: 63.4 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false