4-oxa-10-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C8H6O3S — CID 556018

IUPAC4-oxa-10-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1OC(=O)C2C3C=CC(S3)C12
InChIInChI=1S/C8H6O3S/c9-7-5-3-1-2-4(12-3)6(5)8(10)11-7/h1-6H
InChIKeyZGSSIOKYUYILHI-UHFFFAOYSA-N
MW182.20 g/mol
LogP0.36
Rot. Bonds

About 4-oxa-10-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-oxa-10-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 556018) has the molecular formula C8H6O3S and a molecular weight of 182.20 g/mol. Its IUPAC name is 4-oxa-10-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-oxa-10-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID556018
Molecular FormulaC8H6O3S
Molecular Weight182.20 g/mol
Exact Mass182.00
IUPAC Name4-oxa-10-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1OC(=O)C2C3C=CC(S3)C12
InChIInChI=1S/C8H6O3S/c9-7-5-3-1-2-4(12-3)6(5)8(10)11-7/h1-6H
InChIKeyZGSSIOKYUYILHI-UHFFFAOYSA-N
XLogP0.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxa-10-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-oxa-10-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 556018) is 4-oxa-10-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-oxa-10-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-oxa-10-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1OC(=O)C2C3C=CC(S3)C12.
What is the InChIKey of 4-oxa-10-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is ZGSSIOKYUYILHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O3S/c9-7-5-3-1-2-4(12-3)6(5)8(10)11-7/h1-6H.
What are the key properties of 4-oxa-10-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-oxa-10-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 182.20 g/mol, XLogP of 0.36, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxa-10-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 556018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).