11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

C9H8N2OS — CID 69398041

IUPAC11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
SMILESc1ncc2c3c(sc2n1)COCC3
InChIInChI=1S/C9H8N2OS/c1-2-12-4-8-6(1)7-3-10-5-11-9(7)13-8/h3,5H,1-2,4H2
InChIKeyFDILXAZUKNKZHS-UHFFFAOYSA-N
MW192.24 g/mol
LogP1.76
Rot. Bonds

About 11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene (PubChem CID 69398041) has the molecular formula C9H8N2OS and a molecular weight of 192.24 g/mol. Its IUPAC name is 11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene.

Molecular Properties

Compound Name11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
PubChem CID69398041
Molecular FormulaC9H8N2OS
Molecular Weight192.24 g/mol
Exact Mass192.04
IUPAC Name11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
SMILESc1ncc2c3c(sc2n1)COCC3
InChIInChI=1S/C9H8N2OS/c1-2-12-4-8-6(1)7-3-10-5-11-9(7)13-8/h3,5H,1-2,4H2
InChIKeyFDILXAZUKNKZHS-UHFFFAOYSA-N
XLogP1.76
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene?
The IUPAC name of 11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene (CID 69398041) is 11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene.
What is the SMILES notation for 11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene?
The canonical SMILES for 11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene is c1ncc2c3c(sc2n1)COCC3.
What is the InChIKey of 11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene?
The InChIKey is FDILXAZUKNKZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2OS/c1-2-12-4-8-6(1)7-3-10-5-11-9(7)13-8/h3,5H,1-2,4H2.
What are the key properties of 11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene?
11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene has a molecular weight of 192.24 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene is sourced from PubChem (CID 69398041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).