3-(methanesulfonylsulfanyl)propan-1-amine hydrobromide

• ChemBase ID: 85609
• Molecular Formular: C4H12BrNO2S2
• Molecular Mass: 250.17758
• Monoisotopic Mass: 248.94928263
• SMILES: NCCCSS(=O)(=O)C.Br
• Canonical SMILES: NCCCSS(=O)(=O)C.Br
• InChI: InChI=1S/C4H11NO2S2.BrH/c1-9(6,7)8-4-2-3-5;/h2-5H2,1H3;1H
• InChIKey: SKVCHEKULNWKHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methanesulfonylsulfanyl)propan-1-amine hydrobromide
• IUPAC Traditional name: 3-(methanesulfonylsulfanyl)propan-1-amine hydrobromide
• Synonyms: MTSPA; 3-Aminopropyl methanethiosulphonate hydrobromide

Database IDs

• MDL Number: MFCD01320367
• PubChem SID: 162072725
• PubChem CID: 44118864

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.847933
• LogD (pH = 7.4): -3.4124954
• Log P: -0.8244928
• Molar Refractivity: 40.3279 cm^3
• Polarizability: 16.965425 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Apollo Scientific Ltd - OR2860T

Reacts rapidly with thiols to form mixed disulfides. Used tostudy the structures of receptors & ion channel proteins.