3-thiatricyclo[5.2.2.02,6]undeca-2(6),8-dien-5-one

C10H10OS — CID 58669207

IUPAC3-thiatricyclo[5.2.2.02,6]undeca-2(6),8-dien-5-one
SMILESO=C1CSC2=C1C1C=CC2CC1
InChIInChI=1S/C10H10OS/c11-8-5-12-10-7-3-1-6(2-4-7)9(8)10/h1,3,6-7H,2,4-5H2
InChIKeyAYIXCFUDQWBRLH-UHFFFAOYSA-N
MW178.26 g/mol
LogP2.15
Rot. Bonds

About 3-thiatricyclo[5.2.2.02,6]undeca-2(6),8-dien-5-one

3-thiatricyclo[5.2.2.02,6]undeca-2(6),8-dien-5-one (PubChem CID 58669207) has the molecular formula C10H10OS and a molecular weight of 178.26 g/mol. Its IUPAC name is 3-thiatricyclo[5.2.2.02,6]undeca-2(6),8-dien-5-one.

Molecular Properties

Compound Name3-thiatricyclo[5.2.2.02,6]undeca-2(6),8-dien-5-one
PubChem CID58669207
Molecular FormulaC10H10OS
Molecular Weight178.26 g/mol
Exact Mass178.05
IUPAC Name3-thiatricyclo[5.2.2.02,6]undeca-2(6),8-dien-5-one
SMILESO=C1CSC2=C1C1C=CC2CC1
InChIInChI=1S/C10H10OS/c11-8-5-12-10-7-3-1-6(2-4-7)9(8)10/h1,3,6-7H,2,4-5H2
InChIKeyAYIXCFUDQWBRLH-UHFFFAOYSA-N
XLogP2.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-thiatricyclo[5.2.2.02,6]undeca-2(6),8-dien-5-one?
The IUPAC name of 3-thiatricyclo[5.2.2.02,6]undeca-2(6),8-dien-5-one (CID 58669207) is 3-thiatricyclo[5.2.2.02,6]undeca-2(6),8-dien-5-one.
What is the SMILES notation for 3-thiatricyclo[5.2.2.02,6]undeca-2(6),8-dien-5-one?
The canonical SMILES for 3-thiatricyclo[5.2.2.02,6]undeca-2(6),8-dien-5-one is O=C1CSC2=C1C1C=CC2CC1.
What is the InChIKey of 3-thiatricyclo[5.2.2.02,6]undeca-2(6),8-dien-5-one?
The InChIKey is AYIXCFUDQWBRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10OS/c11-8-5-12-10-7-3-1-6(2-4-7)9(8)10/h1,3,6-7H,2,4-5H2.
What are the key properties of 3-thiatricyclo[5.2.2.02,6]undeca-2(6),8-dien-5-one?
3-thiatricyclo[5.2.2.02,6]undeca-2(6),8-dien-5-one has a molecular weight of 178.26 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiatricyclo[5.2.2.02,6]undeca-2(6),8-dien-5-one is sourced from PubChem (CID 58669207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).