3,6-diamino-9H-10λ6-thioxanthene-10,10-dione

• ChemBase ID: 178593
• Molecular Formular: C13H12N2O2S
• Molecular Mass: 260.31158
• Monoisotopic Mass: 260.06194863
• SMILES: c1c(cc2c(c1)Cc1c(S2(=O)=O)cc(cc1)N)N
• Canonical SMILES: Nc1ccc2c(c1)S(=O)(=O)c1c(C2)ccc(c1)N
• InChI: InChI=1S/C13H12N2O2S/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)18(16,17)12(8)6-10/h1-4,6-7H,5,14-15H2
• InChIKey: UPVRZVIJGVFROW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-diamino-9H-10λ^6-thioxanthene-10,10-dione
• IUPAC Traditional name: 3,6-diamino-9H-10λ^6-thioxanthene-10,10-dione
• Synonyms: 3,6-Diaminothioxanthene 10,10-Dioxide; 3,6-Thioxanthenediamine-10,10-dioxide

Database IDs

• CAS Number: 10215-25-5
• PubChem SID: 164234503
• PubChem CID: 82456

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3877138
• LogD (pH = 7.4): 1.3887634
• Log P: 1.3887768
• Molar Refractivity: 72.6702 cm^3
• Polarizability: 27.698332 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Ethyl Acetate
• Apperance: Yellow-Green Crystals
• Melting Point: 217-220°C

Safety Information

• Storage Warning: Store under Argon