ethyl[(methylsulfanyl)(propylamino)methylidene]azanium 4-methylbenzene-1-sulfonate

• ChemBase ID: 79502
• Molecular Formular: C14H24N2O3S2
• Molecular Mass: 332.48196
• Monoisotopic Mass: 332.12283464
• SMILES: S(=O)(=O)(c1ccc(cc1)C)[O-].[NH+](=C(\NCCC)/SC)/CC
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].CCCN/C(=[NH+]/CC)/SC
• InChI: InChI=1S/C7H16N2S.C7H8O3S/c1-4-6-9-7(10-3)8-5-2;1-6-2-4-7(5-3-6)11(8,9)10/h4-6H2,1-3H3,(H,8,9);2-5H,1H3,(H,8,9,10)
• InChIKey: MOQFOBHCJIIMTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl[(methylsulfanyl)(propylamino)methylidene]azanium 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: ethyl[(methylsulfanyl)(propylamino)methylidene]azanium tosylate
• Synonyms: ethyl[(methylthio)(propylamino)methylidene]ammonium 4-methylbenzene-1-sulphonate

Database IDs

• MDL Number: MFCD00213739
• PubChem SID: 162044265
• PubChem CID: 2775151

CALCULATED PROPERTIES

• Acid pKa: -2.1372879
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7088225
• LogD (pH = 7.4): -0.7088248
• Log P: 1.6675739
• Molar Refractivity: 40.6 cm^3
• Polarizability: 16.615282 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true