6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-2,8-dione

C13H8O2S — CID 2801385

IUPAC6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-2,8-dione
SMILESO=C1c2ccccc2CC(=O)c2sccc21
InChIInChI=1S/C13H8O2S/c14-11-7-8-3-1-2-4-9(8)12(15)10-5-6-16-13(10)11/h1-6H,7H2
InChIKeyQBXABUNTURPNNL-UHFFFAOYSA-N
MW228.27 g/mol
LogP2.72
Rot. Bonds

About 6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-2,8-dione

6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-2,8-dione (PubChem CID 2801385) has the molecular formula C13H8O2S and a molecular weight of 228.27 g/mol. Its IUPAC name is 6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-2,8-dione.

Molecular Properties

Compound Name6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-2,8-dione
PubChem CID2801385
Molecular FormulaC13H8O2S
Molecular Weight228.27 g/mol
Exact Mass228.02
IUPAC Name6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-2,8-dione
SMILESO=C1c2ccccc2CC(=O)c2sccc21
InChIInChI=1S/C13H8O2S/c14-11-7-8-3-1-2-4-9(8)12(15)10-5-6-16-13(10)11/h1-6H,7H2
InChIKeyQBXABUNTURPNNL-UHFFFAOYSA-N
XLogP2.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-2,8-dione?
The IUPAC name of 6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-2,8-dione (CID 2801385) is 6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-2,8-dione.
What is the SMILES notation for 6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-2,8-dione?
The canonical SMILES for 6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-2,8-dione is O=C1c2ccccc2CC(=O)c2sccc21.
What is the InChIKey of 6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-2,8-dione?
The InChIKey is QBXABUNTURPNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O2S/c14-11-7-8-3-1-2-4-9(8)12(15)10-5-6-16-13(10)11/h1-6H,7H2.
What are the key properties of 6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-2,8-dione?
6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-2,8-dione has a molecular weight of 228.27 g/mol, XLogP of 2.72, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-2,8-dione is sourced from PubChem (CID 2801385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).