[3-(acetylsulfanyl)propyl]trimethylazanium iodide

• ChemBase ID: 85166
• Molecular Formular: C8H18INOS
• Molecular Mass: 303.20409
• Monoisotopic Mass: 303.0153832
• SMILES: [N+](CCCSC(=O)C)(C)(C)C.[I-]
• Canonical SMILES: CC(=O)SCCC[N+](C)(C)C.[I-]
• InChI: InChI=1S/C8H18NOS.HI/c1-8(10)11-7-5-6-9(2,3)4;/h5-7H2,1-4H3;1H/q+1;/p-1
• InChIKey: UUFRUYBEQBNNDK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(acetylsulfanyl)propyl]trimethylazanium iodide
• IUPAC Traditional name: [3-(acetylsulfanyl)propyl]trimethylazanium iodide
• Synonyms: [3-(acetylthio)propyl](trimethyl)ammonium iodide

Database IDs

• MDL Number: MFCD00832013
• PubChem SID: 162072282
• PubChem CID: 2795186

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.5103326
• LogD (pH = 7.4): -3.5103326
• Log P: -3.5103326
• Molar Refractivity: 62.5558 cm^3
• Polarizability: 20.101929 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true