4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide

C12H14O2S — CID 90482390

IUPAC4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide
SMILESO=S1(=O)CC2C3C=CC(C4C=CC43)C2C1
InChIInChI=1S/C12H14O2S/c13-15(14)5-11-9-3-4-10(12(11)6-15)8-2-1-7(8)9/h1-4,7-12H,5-6H2
InChIKeyXVHVDAARNKCOKB-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.27
Rot. Bonds

About 4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide

4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide (PubChem CID 90482390) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide.

Molecular Properties

Compound Name4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide
PubChem CID90482390
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide
SMILESO=S1(=O)CC2C3C=CC(C4C=CC43)C2C1
InChIInChI=1S/C12H14O2S/c13-15(14)5-11-9-3-4-10(12(11)6-15)8-2-1-7(8)9/h1-4,7-12H,5-6H2
InChIKeyXVHVDAARNKCOKB-UHFFFAOYSA-N
XLogP1.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.27
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 4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide?
The IUPAC name of 4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide (CID 90482390) is 4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide.
What is the SMILES notation for 4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide?
The canonical SMILES for 4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide is O=S1(=O)CC2C3C=CC(C4C=CC43)C2C1.
What is the InChIKey of 4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide?
The InChIKey is XVHVDAARNKCOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c13-15(14)5-11-9-3-4-10(12(11)6-15)8-2-1-7(8)9/h1-4,7-12H,5-6H2.
What are the key properties of 4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide?
4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide has a molecular weight of 222.31 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide is sourced from PubChem (CID 90482390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).