7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-11-carbaldehyde

C9H8N2OS — CID 21256485

IUPAC7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-11-carbaldehyde
SMILESO=Cc1cnc2sc3c(n12)CCC3
InChIInChI=1S/C9H8N2OS/c12-5-6-4-10-9-11(6)7-2-1-3-8(7)13-9/h4-5H,1-3H2
InChIKeyYLLAMIJOKRGGOQ-UHFFFAOYSA-N
MW192.24 g/mol
LogP1.70
Rot. Bonds1

About 7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-11-carbaldehyde

7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-11-carbaldehyde (PubChem CID 21256485) has the molecular formula C9H8N2OS and a molecular weight of 192.24 g/mol. Its IUPAC name is 7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-11-carbaldehyde.

Molecular Properties

Compound Name7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-11-carbaldehyde
PubChem CID21256485
Molecular FormulaC9H8N2OS
Molecular Weight192.24 g/mol
Exact Mass192.04
IUPAC Name7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-11-carbaldehyde
SMILESO=Cc1cnc2sc3c(n12)CCC3
InChIInChI=1S/C9H8N2OS/c12-5-6-4-10-9-11(6)7-2-1-3-8(7)13-9/h4-5H,1-3H2
InChIKeyYLLAMIJOKRGGOQ-UHFFFAOYSA-N
XLogP1.70
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-11-carbaldehyde?
The IUPAC name of 7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-11-carbaldehyde (CID 21256485) is 7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-11-carbaldehyde.
What is the SMILES notation for 7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-11-carbaldehyde?
The canonical SMILES for 7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-11-carbaldehyde is O=Cc1cnc2sc3c(n12)CCC3.
What is the InChIKey of 7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-11-carbaldehyde?
The InChIKey is YLLAMIJOKRGGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2OS/c12-5-6-4-10-9-11(6)7-2-1-3-8(7)13-9/h4-5H,1-3H2.
What are the key properties of 7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-11-carbaldehyde?
7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-11-carbaldehyde has a molecular weight of 192.24 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-11-carbaldehyde is sourced from PubChem (CID 21256485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).