1,1-dioxo-5-(thiophen-2-yl)-2H-1λ6,2,6-thiadiazine-3-carboxylic acid

• ChemBase ID: 283804
• Molecular Formular: C8H6N2O4S2
• Molecular Mass: 258.27424
• Monoisotopic Mass: 257.97689868
• SMILES: S1(=O)(=O)N=C(C=C(N1)C(=O)O)c1sccc1
• Canonical SMILES: OC(=O)C1=CC(=NS(=O)(=O)N1)c1cccs1
• InChI: InChI=1S/C8H6N2O4S2/c11-8(12)6-4-5(7-2-1-3-15-7)9-16(13,14)10-6/h1-4,10H,(H,11,12)
• InChIKey: ORLQLICVNTXPAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dioxo-5-(thiophen-2-yl)-2H-1λ^6,2,6-thiadiazine-3-carboxylic acid
• IUPAC Traditional name: 1,1-dioxo-5-(thiophen-2-yl)-2H-1λ^6,2,6-thiadiazine-3-carboxylic acid
• Synonyms: 1,1-dioxo-5-(thiophen-2-yl)-2H-1$l^{6},2,6-thiadiazine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09473387
• PubChem SID: 180669335
• PubChem CID: 25247513

CALCULATED PROPERTIES

• Acid pKa: 2.9702113
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3101616
• LogD (pH = 7.4): -3.2986174
• Log P: 0.17948668
• Molar Refractivity: 57.7155 cm^3
• Polarizability: 22.179348 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.539

Product Information

• Purity: 95%