6-methyl-3,5-dinitro-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene

• ChemBase ID: 88357
• Molecular Formular: C13H8N2O4S
• Molecular Mass: 288.27862
• Monoisotopic Mass: 288.02047775
• SMILES: s1c2c(cccc2)c2c1c(c(cc2[N+](=O)[O-])[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1cc([N+](=O)[O-])c2c(c1C)sc1c2cccc1
• InChI: InChI=1S/C13H8N2O4S/c1-7-9(14(16)17)6-10(15(18)19)12-8-4-2-3-5-11(8)20-13(7)12/h2-6H,1H3
• InChIKey: XEHKPGSYLOOCBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3,5-dinitro-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene
• IUPAC Traditional name: 6-methyl-3,5-dinitro-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene
• Synonyms: 4,6-Dinitro-3-methyl-[1,1'-biphenyl]-2,2'-diyl sulphide; 2,4-Dinitro-1-methyl-9-thiafluorene; 1,3-Dinitro-4-methyldibenzo[b,d]thiophene

Database IDs

• PubChem SID: 162104585
• PubChem CID: 71300049

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.338243
• LogD (pH = 7.4): 4.338243
• Log P: 4.338243
• Molar Refractivity: 75.323 cm^3
• Polarizability: 29.519083 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant