1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-aminium chloride

• ChemBase ID: 121583
• Molecular Formular: C4H8ClNO2S
• Molecular Mass: 169.62982
• Monoisotopic Mass: 168.99642718
• SMILES: S1(=O)(=O)C=CC(C1)[NH3+].[Cl-]
• Canonical SMILES: [NH3+]C1C=CS(=O)(=O)C1.[Cl-]
• InChI: InChI=1S/C4H7NO2S.ClH/c5-4-1-2-8(6,7)3-4;/h1-2,4H,3,5H2;1H
• InChIKey: LKFDPRBLUFZFJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-aminium chloride
• IUPAC Traditional name: 1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-aminium chloride
• Synonyms: 2,3-dihydrothiophen-3-aminium 1,1-dioxide chloride

Database IDs

• PubChem SID: 162215936
• PubChem CID: 44664300

CALCULATED PROPERTIES

• Acid pKa: 14.900577
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.877647
• LogD (pH = 7.4): -2.1833222
• Log P: -1.5292104
• Molar Refractivity: 41.6727 cm^3
• Polarizability: 12.825225 Å^3
• Polar Surface Area: 61.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Cl-