11-sulfanyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

C11H10O2S — CID 102148026

IUPAC11-sulfanyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESO=C1C=CC(=O)C2C3C=CC(C3S)C12
InChIInChI=1S/C11H10O2S/c12-7-3-4-8(13)10-6-2-1-5(9(7)10)11(6)14/h1-6,9-11,14H
InChIKeyWNKNQQMKPVQTKS-UHFFFAOYSA-N
MW206.27 g/mol
LogP1.04
Rot. Bonds

About 11-sulfanyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

11-sulfanyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (PubChem CID 102148026) has the molecular formula C11H10O2S and a molecular weight of 206.27 g/mol. Its IUPAC name is 11-sulfanyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.

Molecular Properties

Compound Name11-sulfanyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
PubChem CID102148026
Molecular FormulaC11H10O2S
Molecular Weight206.27 g/mol
Exact Mass206.04
IUPAC Name11-sulfanyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESO=C1C=CC(=O)C2C3C=CC(C3S)C12
InChIInChI=1S/C11H10O2S/c12-7-3-4-8(13)10-6-2-1-5(9(7)10)11(6)14/h1-6,9-11,14H
InChIKeyWNKNQQMKPVQTKS-UHFFFAOYSA-N
XLogP1.04
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,6R,7R)-tricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione
CID 15130687
(1S,2R,6S,7S)-tricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione
CID 98644929
(1S,6R)-2,5-dioxobicyclo[4.1.0]hept-3-ene-7-carbonitrile
CID 12524166
(3aR,3bS,6aR,7aS)-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione
CID 11480744
(5R)-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylic acid
CID 150649700
pentacyclo[6.4.0.02,7.03,11.06,10]dodec-4-ene-9,12-dione
CID 90482653
(1S,2R,3S,6S,7S,8S,10S,11S)-pentacyclo[6.4.0.02,7.03,11.06,10]dodec-4-ene-9,12-dione
CID 124536586
(5S,6S)-5,6-dihydroxycyclohex-2-ene-1,4-dione
CID 89001782
4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 22119104
methyl 7,10-dioxotricyclo[4.4.0.02,5]deca-3,8-diene-3-carboxylate
CID 134945864
ethenyl (1R,5S,6S)-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 59712893
5,6-dimethylcyclohex-2-ene-1,4-dione
CID 130037029

Frequently Asked Questions

What is the IUPAC name of 11-sulfanyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The IUPAC name of 11-sulfanyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (CID 102148026) is 11-sulfanyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.
What is the SMILES notation for 11-sulfanyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The canonical SMILES for 11-sulfanyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is O=C1C=CC(=O)C2C3C=CC(C3S)C12.
What is the InChIKey of 11-sulfanyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The InChIKey is WNKNQQMKPVQTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2S/c12-7-3-4-8(13)10-6-2-1-5(9(7)10)11(6)14/h1-6,9-11,14H.
What are the key properties of 11-sulfanyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
11-sulfanyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione has a molecular weight of 206.27 g/mol, XLogP of 1.04, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-sulfanyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is sourced from PubChem (CID 102148026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).