3-amino-2,3-dihydro-1λ6-thiophene-1,1-dione hydrobromide

• ChemBase ID: 167823
• Molecular Formular: C4H8BrNO2S
• Molecular Mass: 214.08082
• Monoisotopic Mass: 212.9459115
• SMILES: C1=CS(=O)(=O)CC1N.Br
• Canonical SMILES: NC1C=CS(=O)(=O)C1.Br
• InChI: InChI=1S/C4H7NO2S.BrH/c5-4-1-2-8(6,7)3-4;/h1-2,4H,3,5H2;1H
• InChIKey: VZGVZHZASACFEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2,3-dihydro-1λ^6-thiophene-1,1-dione hydrobromide
• IUPAC Traditional name: 3-amino-2,3-dihydro-1λ^6-thiophene-1,1-dione hydrobromide
• Synonyms: 2,3-Dihydro-3-thiophenamine 1,1-Dioxide Hydrobromide; 2,3-Dihydro-3-thiophenine 1,1-Dioxide Hydrobromide

Database IDs

• CAS Number: 55212-71-0
• PubChem SID: 162261956
• PubChem CID: 71316245

CALCULATED PROPERTIES

• Acid pKa: 14.900577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.877647
• LogD (pH = 7.4): -2.1833222
• Log P: -1.5292104
• Molar Refractivity: 30.3799 cm^3
• Polarizability: 12.872576 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D452885

One of the amino derivatives of 1,1-dioxothiolanes and 1,1-dioxothiolenes as plant growth regulators.

REFERENCES

• Ohba, K., et al.: Agr. Biol. Chem., 38, 1679 (1974)