5-(methanesulfonylsulfanyl)pentan-1-amine hydrobromide

• ChemBase ID: 160389
• Molecular Formular: C6H16BrNO2S2
• Molecular Mass: 278.23074
• Monoisotopic Mass: 276.98058276
• SMILES: CS(=O)(=O)SCCCCCN.Br
• Canonical SMILES: NCCCCCSS(=O)(=O)C.Br
• InChI: InChI=1S/C6H15NO2S2.BrH/c1-11(8,9)10-6-4-2-3-5-7;/h2-7H2,1H3;1H
• InChIKey: CXOOWSIZRDGDQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methanesulfonylsulfanyl)pentan-1-amine hydrobromide
• IUPAC Traditional name: 5-(methanesulfonylsulfanyl)pentan-1-amine hydrobromide
• Synonyms: Methanesulfonothioic Acid, S-(5-Aminopentyl) Ester Hydrobromide; 5-Aminopentyl MTS HBr; MTSPeA; 5-Aminopentyl Methanthiosulfonate Hydrobromide

Database IDs

• CAS Number: 351422-76-9
• PubChem SID: 162254524
• PubChem CID: 46780328

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8865495
• LogD (pH = 7.4): -2.466764
• Log P: 0.1374385
• Molar Refractivity: 49.5735 cm^3
• Polarizability: 20.630342 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: White Solid
• Melting Point: 102-105°C

Safety Information

• Storage Condition: -20°C Freezer