ammonium (2Z)-3-(propylsulfanyl)prop-2-enoate

• ChemBase ID: 122871
• Molecular Formular: C6H13NO2S
• Molecular Mass: 163.23792
• Monoisotopic Mass: 163.06669966
• SMILES: C(=C\SCCC)\C(=O)[O-].[NH4+]
• Canonical SMILES: [O-]C(=O)/C=C\SCCC.[NH4+]
• InChI: InChI=1S/C6H10O2S.H3N/c1-2-4-9-5-3-6(7)8;/h3,5H,2,4H2,1H3,(H,7,8);1H3/b5-3-
• InChIKey: IRQIIEGYQYRSHT-FBZPGIPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium (2Z)-3-(propylsulfanyl)prop-2-enoate
• IUPAC Traditional name: ammonium (2Z)-3-(propylsulfanyl)prop-2-enoate
• Synonyms: ammonium (Z)-3-(propylthio)acrylate

Database IDs

• PubChem SID: 162217224
• PubChem CID: 45356315

CALCULATED PROPERTIES

• Acid pKa: 4.824055
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.78346455
• LogD (pH = 7.4): -0.9893609
• Log P: 1.5419058
• Molar Refractivity: 50.2994 cm^3
• Polarizability: 15.021576 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: NH4+