5-phenyl-1$l^{6},2,5-thiadiazolidine-1,1,3-trione

• ChemBase ID: 6201
• Molecular Formular: C8H8N2O3S
• Molecular Mass: 212.22572
• Monoisotopic Mass: 212.02556313
• SMILES: c1ccccc1N1S(=O)(=O)NC(=O)C1
• Canonical SMILES: O=C1CN(S(=O)(=O)N1)c1ccccc1
• InChI: InChI=1S/C8H8N2O3S/c11-8-6-10(14(12,13)9-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,9,11)
• InChIKey: LDCZCUKQWRZSDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1$l^{6},2,5-thiadiazolidine-1,1,3-trione
• IUPAC Traditional name: 5-phenyl-1$l^{6},2,5-thiadiazolidine-1,1,3-trione
• Synonyms: 1,2,5-THIADIAZOLIDIN-3-ONE-1,1-DIOXIDE

Database IDs

• PubChem SID: 99445064; 160969626
• PubChem CID: 4369452

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7849452
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.079476
• LogD (pH = 7.4): -1.1381835
• Log P: -0.19605601
• Molar Refractivity: 49.4194 cm^3
• Polarizability: 19.88466 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.16
• LOG S: -1.52
• Solubility (Water): 6.34e+00 g/l

DETAILS

DrugBank - DB08593

Drug information: experimental