[3-(methanesulfonylsulfanyl)propyl]tris(propan-2-yl)azanium bromide

• ChemBase ID: 179162
• Molecular Formular: C13H30BrNO2S2
• Molecular Mass: 376.4168
• Monoisotopic Mass: 375.09013321
• SMILES: C(CCSS(=O)(=O)C)[N+](C(C)C)(C(C)C)C(C)C.[Br-]
• Canonical SMILES: CC([N+](C(C)C)(C(C)C)CCCSS(=O)(=O)C)C.[Br-]
• InChI: InChI=1S/C13H30NO2S2.BrH/c1-11(2)14(12(3)4,13(5)6)9-8-10-17-18(7,15)16;/h11-13H,8-10H2,1-7H3;1H/q+1;/p-1
• InChIKey: SQSBYYUHOYMMDT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(methanesulfonylsulfanyl)propyl]tris(propan-2-yl)azanium bromide
• IUPAC Traditional name: triisopropyl[3-(methanesulfonylsulfanyl)propyl]azanium bromide
• Synonyms: MTS-TIPAP; 3-(Triisopropylammonium)propyl Methanethiosulfonate Bromide; MTS-TIPAO; 8-(Triisopropylammonium)octyl Methanethiosulfonate Bromide

Database IDs

• PubChem SID: 164235072
• PubChem CID: 45040629

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.8510522
• LogD (pH = 7.4): -1.8510522
• Log P: -1.8510522
• Molar Refractivity: 93.813 cm^3
• Polarizability: 33.44043 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true