5,12-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-2(6),3,9(13),10-tetraene-7,14-dione

C12H6O2S2 — CID 126765623

IUPAC5,12-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-2(6),3,9(13),10-tetraene-7,14-dione
SMILESO=C1c2sccc2C2C(=O)c3sccc3C12
InChIInChI=1S/C12H6O2S2/c13-9-7-5-1-3-15-11(5)10(14)8(7)6-2-4-16-12(6)9/h1-4,7-8H
InChIKeyBXMVMUXVVTWHEG-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.07
Rot. Bonds

About 5,12-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-2(6),3,9(13),10-tetraene-7,14-dione

5,12-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-2(6),3,9(13),10-tetraene-7,14-dione (PubChem CID 126765623) has the molecular formula C12H6O2S2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 5,12-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-2(6),3,9(13),10-tetraene-7,14-dione.

Molecular Properties

Compound Name5,12-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-2(6),3,9(13),10-tetraene-7,14-dione
PubChem CID126765623
Molecular FormulaC12H6O2S2
Molecular Weight246.31 g/mol
Exact Mass245.98
IUPAC Name5,12-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-2(6),3,9(13),10-tetraene-7,14-dione
SMILESO=C1c2sccc2C2C(=O)c3sccc3C12
InChIInChI=1S/C12H6O2S2/c13-9-7-5-1-3-15-11(5)10(14)8(7)6-2-4-16-12(6)9/h1-4,7-8H
InChIKeyBXMVMUXVVTWHEG-UHFFFAOYSA-N
XLogP3.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,12-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-2(6),3,9(13),10-tetraene-7,14-dione?
The IUPAC name of 5,12-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-2(6),3,9(13),10-tetraene-7,14-dione (CID 126765623) is 5,12-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-2(6),3,9(13),10-tetraene-7,14-dione.
What is the SMILES notation for 5,12-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-2(6),3,9(13),10-tetraene-7,14-dione?
The canonical SMILES for 5,12-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-2(6),3,9(13),10-tetraene-7,14-dione is O=C1c2sccc2C2C(=O)c3sccc3C12.
What is the InChIKey of 5,12-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-2(6),3,9(13),10-tetraene-7,14-dione?
The InChIKey is BXMVMUXVVTWHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6O2S2/c13-9-7-5-1-3-15-11(5)10(14)8(7)6-2-4-16-12(6)9/h1-4,7-8H.
What are the key properties of 5,12-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-2(6),3,9(13),10-tetraene-7,14-dione?
5,12-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-2(6),3,9(13),10-tetraene-7,14-dione has a molecular weight of 246.31 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-2(6),3,9(13),10-tetraene-7,14-dione is sourced from PubChem (CID 126765623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).