12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraen-3-amine

• ChemBase ID: 12789
• Molecular Formular: C11H13N3OS
• Molecular Mass: 235.30542
• Monoisotopic Mass: 235.07793305
• SMILES: C1(OCc2c(C1)c1c(s2)ncnc1N)(C)C
• Canonical SMILES: Nc1ncnc2c1c1CC(C)(C)OCc1s2
• InChI: InChI=1S/C11H13N3OS/c1-11(2)3-6-7(4-15-11)16-10-8(6)9(12)13-5-14-10/h5H,3-4H2,1-2H3,(H2,12,13,14)
• InChIKey: IPQMQCWBHBHOLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraen-3-amine
• IUPAC Traditional name: 12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraen-3-amine
• Synonyms: 6,6-Dimethyl-5,8-dihydro-6H-7-oxa-9-thia-1,3-diaza-fluoren-4-ylamine

Database IDs

• MDL Number: MFCD01088850
• PubChem SID: 160976096
• PubChem CID: 650805

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7991112
• LogD (pH = 7.4): 1.8039482
• Log P: 1.8040103
• Molar Refractivity: 64.7467 cm^3
• Polarizability: 24.293606 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false