5,10-dioxo-5H,10H-naphtho[2,3-b][1,4]dithiine-2,3-dicarbonitrile

• ChemBase ID: 121486
• Molecular Formular: C14H4N2O2S2
• Molecular Mass: 296.32376
• Monoisotopic Mass: 295.97141938
• SMILES: c12=c(sc(c(s1)C#N)C#N)c(=O)c1c(c2=O)cccc1
• Canonical SMILES: N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1
• InChI: InChI=1S/C14H4N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h1-4H
• InChIKey: PYZSVQVRHDXQSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,10-dioxo-5H,10H-naphtho[2,3-b][1,4]dithiine-2,3-dicarbonitrile
• IUPAC Traditional name: delan
• Synonyms: 5,10-dioxo-5,10-dihydronaphtho[2,3-b][1,4]dithiine-2,3-dicarbonitrile

Database IDs

• PubChem SID: 162215839
• PubChem CID: 18771

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0702724
• LogD (pH = 7.4): 2.0702724
• Log P: 2.0702724
• Molar Refractivity: 81.947 cm^3
• Polarizability: 29.141129 Å^3
• Polar Surface Area: 81.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true