3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,14-dione

C12H4O2S2 — CID 126765633

IUPAC3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,14-dione
SMILESO=c1c2c3sccc3c(=O)c=2c2sccc12
InChIInChI=1S/C12H4O2S2/c13-9-5-1-3-15-11(5)8-7(9)12-6(10(8)14)2-4-16-12/h1-4H
InChIKeyVMAJKPCPBDHFHV-UHFFFAOYSA-N
MW244.30 g/mol
LogP2.44
Rot. Bonds

About 3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,14-dione

3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,14-dione (PubChem CID 126765633) has the molecular formula C12H4O2S2 and a molecular weight of 244.30 g/mol. Its IUPAC name is 3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,14-dione.

Molecular Properties

Compound Name3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,14-dione
PubChem CID126765633
Molecular FormulaC12H4O2S2
Molecular Weight244.30 g/mol
Exact Mass243.97
IUPAC Name3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,14-dione
SMILESO=c1c2c3sccc3c(=O)c=2c2sccc12
InChIInChI=1S/C12H4O2S2/c13-9-5-1-3-15-11(5)8-7(9)12-6(10(8)14)2-4-16-12/h1-4H
InChIKeyVMAJKPCPBDHFHV-UHFFFAOYSA-N
XLogP2.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,14-dione?
The IUPAC name of 3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,14-dione (CID 126765633) is 3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,14-dione.
What is the SMILES notation for 3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,14-dione?
The canonical SMILES for 3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,14-dione is O=c1c2c3sccc3c(=O)c=2c2sccc12.
What is the InChIKey of 3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,14-dione?
The InChIKey is VMAJKPCPBDHFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4O2S2/c13-9-5-1-3-15-11(5)8-7(9)12-6(10(8)14)2-4-16-12/h1-4H.
What are the key properties of 3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,14-dione?
3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,14-dione has a molecular weight of 244.30 g/mol, XLogP of 2.44, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,14-dione is sourced from PubChem (CID 126765633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).