(6S)-8λ6-thia-2,7-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8,8-dione

• ChemBase ID: 129341
• Molecular Formular: C10H12N2O2S
• Molecular Mass: 224.27948
• Monoisotopic Mass: 224.06194863
• SMILES: C1C[C@@H]2NS(=O)(=O)c3ccccc3N2C1
• Canonical SMILES: O=S1(=O)N[C@H]2CCCN2c2c1cccc2
• InChI: InChI=1S/C10H12N2O2S/c13-15(14)9-5-2-1-4-8(9)12-7-3-6-10(12)11-15/h1-2,4-5,10-11H,3,6-7H2/t10-/m1/s1
• InChIKey: MNTIJYGEITVWHU-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6S)-8λ^6-thia-2,7-diazatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-8,8-dione
• IUPAC Traditional name: (6S)-8λ^6-thia-2,7-diazatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-8,8-dione
• Synonyms: S-18986

Database IDs

• PubChem SID: 162223635
• PubChem CID: 637863
• Wikipedia Title: S-18986

CALCULATED PROPERTIES

• Acid pKa: 10.352518
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2424402
• LogD (pH = 7.4): 1.2420167
• Log P: 1.2424456
• Molar Refractivity: 57.9612 cm^3
• Polarizability: 22.675898 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Investigational New Medicine