5-thiatricyclo[6.2.2.02,6]dodeca-2(6),3-diene-7,9-dione

C11H10O2S — CID 15834119

IUPAC5-thiatricyclo[6.2.2.02,6]dodeca-2(6),3-diene-7,9-dione
SMILESO=C1CC2CCC1C(=O)c1sccc12
InChIInChI=1S/C11H10O2S/c12-9-5-6-1-2-8(9)10(13)11-7(6)3-4-14-11/h3-4,6,8H,1-2,5H2
InChIKeyMJCIPTGUKKXEPY-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.40
Rot. Bonds

About 5-thiatricyclo[6.2.2.02,6]dodeca-2(6),3-diene-7,9-dione

5-thiatricyclo[6.2.2.02,6]dodeca-2(6),3-diene-7,9-dione (PubChem CID 15834119) has the molecular formula C11H10O2S and a molecular weight of 206.27 g/mol. Its IUPAC name is 5-thiatricyclo[6.2.2.02,6]dodeca-2(6),3-diene-7,9-dione.

Molecular Properties

Compound Name5-thiatricyclo[6.2.2.02,6]dodeca-2(6),3-diene-7,9-dione
PubChem CID15834119
Molecular FormulaC11H10O2S
Molecular Weight206.27 g/mol
Exact Mass206.04
IUPAC Name5-thiatricyclo[6.2.2.02,6]dodeca-2(6),3-diene-7,9-dione
SMILESO=C1CC2CCC1C(=O)c1sccc12
InChIInChI=1S/C11H10O2S/c12-9-5-6-1-2-8(9)10(13)11-7(6)3-4-14-11/h3-4,6,8H,1-2,5H2
InChIKeyMJCIPTGUKKXEPY-UHFFFAOYSA-N
XLogP2.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-thiatricyclo[6.2.2.02,6]dodeca-2(6),3-diene-7,9-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-thiatricyclo[6.2.2.02,6]dodeca-2(6),3-diene-7,9-dione?
The IUPAC name of 5-thiatricyclo[6.2.2.02,6]dodeca-2(6),3-diene-7,9-dione (CID 15834119) is 5-thiatricyclo[6.2.2.02,6]dodeca-2(6),3-diene-7,9-dione.
What is the SMILES notation for 5-thiatricyclo[6.2.2.02,6]dodeca-2(6),3-diene-7,9-dione?
The canonical SMILES for 5-thiatricyclo[6.2.2.02,6]dodeca-2(6),3-diene-7,9-dione is O=C1CC2CCC1C(=O)c1sccc12.
What is the InChIKey of 5-thiatricyclo[6.2.2.02,6]dodeca-2(6),3-diene-7,9-dione?
The InChIKey is MJCIPTGUKKXEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2S/c12-9-5-6-1-2-8(9)10(13)11-7(6)3-4-14-11/h3-4,6,8H,1-2,5H2.
What are the key properties of 5-thiatricyclo[6.2.2.02,6]dodeca-2(6),3-diene-7,9-dione?
5-thiatricyclo[6.2.2.02,6]dodeca-2(6),3-diene-7,9-dione has a molecular weight of 206.27 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thiatricyclo[6.2.2.02,6]dodeca-2(6),3-diene-7,9-dione is sourced from PubChem (CID 15834119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).