7-oxo-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarbaldehyde

C11H4O3S2 — CID 14939747

IUPAC7-oxo-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarbaldehyde
SMILESO=Cc1cc2c(s1)-c1sc(C=O)cc1C2=O
InChIInChI=1S/C11H4O3S2/c12-3-5-1-7-9(14)8-2-6(4-13)16-11(8)10(7)15-5/h1-4H
InChIKeyIIGNYKSVVRNIDE-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.65
Rot. Bonds2

About 7-oxo-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarbaldehyde

7-oxo-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarbaldehyde (PubChem CID 14939747) has the molecular formula C11H4O3S2 and a molecular weight of 248.28 g/mol. Its IUPAC name is 7-oxo-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarbaldehyde.

Molecular Properties

Compound Name7-oxo-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarbaldehyde
PubChem CID14939747
Molecular FormulaC11H4O3S2
Molecular Weight248.28 g/mol
Exact Mass247.96
IUPAC Name7-oxo-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarbaldehyde
SMILESO=Cc1cc2c(s1)-c1sc(C=O)cc1C2=O
InChIInChI=1S/C11H4O3S2/c12-3-5-1-7-9(14)8-2-6(4-13)16-11(8)10(7)15-5/h1-4H
InChIKeyIIGNYKSVVRNIDE-UHFFFAOYSA-N
XLogP2.65
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-oxo-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarbaldehyde?
The IUPAC name of 7-oxo-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarbaldehyde (CID 14939747) is 7-oxo-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarbaldehyde.
What is the SMILES notation for 7-oxo-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarbaldehyde?
The canonical SMILES for 7-oxo-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarbaldehyde is O=Cc1cc2c(s1)-c1sc(C=O)cc1C2=O.
What is the InChIKey of 7-oxo-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarbaldehyde?
The InChIKey is IIGNYKSVVRNIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4O3S2/c12-3-5-1-7-9(14)8-2-6(4-13)16-11(8)10(7)15-5/h1-4H.
What are the key properties of 7-oxo-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarbaldehyde?
7-oxo-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarbaldehyde has a molecular weight of 248.28 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarbaldehyde is sourced from PubChem (CID 14939747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).