10,13-dioxa-4,6-diazatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,7-triene-5-thione

• ChemBase ID: 60179
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: c1c2c(cc3c1OCCO3)[nH]c(=S)[nH]2
• Canonical SMILES: S=c1[nH]c2c([nH]1)cc1c(c2)OCCO1
• InChI: InChI=1S/C9H8N2O2S/c14-9-10-5-3-7-8(4-6(5)11-9)13-2-1-12-7/h3-4H,1-2H2,(H2,10,11,14)
• InChIKey: PMTXBVARJFBMAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10,13-dioxa-4,6-diazatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,7-triene-5-thione
• IUPAC Traditional name: 10,13-dioxa-4,6-diazatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,7-triene-5-thione
• Synonyms: 1,3,6,7-Tetrahydro-2H-[1,4]dioxino[2,3-f]-benzimidazole-2-thione

Database IDs

• CAS Number: 81864-47-3
• MDL Number: MFCD19103286
• PubChem SID: 162025920
• PubChem CID: 2775269

CALCULATED PROPERTIES

• Acid pKa: 7.957926
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5469755
• LogD (pH = 7.4): 1.4438008
• Log P: 1.5484115
• Molar Refractivity: 58.9431 cm^3
• Polarizability: 21.452864 Å^3
• Polar Surface Area: 42.52 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false