1-methanesulfonyl-1,4-diazepane

• ChemBase ID: 307387
• Molecular Formular: C6H14N2O2S
• Molecular Mass: 178.25256
• Monoisotopic Mass: 178.0775987
• SMILES: S(=O)(=O)(N1CCNCCC1)C
• Canonical SMILES: CS(=O)(=O)N1CCNCCC1
• InChI: InChI=1S/C6H14N2O2S/c1-11(9,10)8-5-2-3-7-4-6-8/h7H,2-6H2,1H3
• InChIKey: HWXMTJPGLBLECG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-1,4-diazepane
• IUPAC Traditional name: 1-methanesulfonyl-1,4-diazepane
• Synonyms: 1-(methylsulfonyl)-1,4-diazepane

Database IDs

• CAS Number: 550369-26-1
• MDL Number: MFCD08444716

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.0247355
• LogD (pH = 7.4): -2.2907
• Log P: -1.563866
• Molar Refractivity: 43.4811 cm^3
• Polarizability: 17.934917 Å^3
• Polar Surface Area: 49.41 Å^2