3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one;7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one

C18H8O3S4 — CID 159278869

IUPAC3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one;7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one
SMILESO=C1c2ccsc2-c2sccc21.O=c1oc2ccsc2c2sccc12
InChIInChI=1S/C9H4O2S2.C9H4OS2/c10-9-5-1-3-12-7(5)8-6(11-9)2-4-13-8;10-7-5-1-3-11-8(5)9-6(7)2-4-12-9/h1-4H;1-4H
InChIKeyKYQUOHYGNZIXCQ-UHFFFAOYSA-N
MW400.53 g/mol
LogP6.09
Rot. Bonds

About 3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one;7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one

3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one;7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one (PubChem CID 159278869) has the molecular formula C18H8O3S4 and a molecular weight of 400.53 g/mol. Its IUPAC name is 3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one;7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one.

Molecular Properties

Compound Name3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one;7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one
PubChem CID159278869
Molecular FormulaC18H8O3S4
Molecular Weight400.53 g/mol
Exact Mass399.94
IUPAC Name3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one;7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one
SMILESO=C1c2ccsc2-c2sccc21.O=c1oc2ccsc2c2sccc12
InChIInChI=1S/C9H4O2S2.C9H4OS2/c10-9-5-1-3-12-7(5)8-6(11-9)2-4-13-8;10-7-5-1-3-11-8(5)9-6(7)2-4-12-9/h1-4H;1-4H
InChIKeyKYQUOHYGNZIXCQ-UHFFFAOYSA-N
XLogP6.09
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.53
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one;7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one;7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one?
The IUPAC name of 3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one;7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one (CID 159278869) is 3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one;7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one.
What is the SMILES notation for 3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one;7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one?
The canonical SMILES for 3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one;7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one is O=C1c2ccsc2-c2sccc21.O=c1oc2ccsc2c2sccc12.
What is the InChIKey of 3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one;7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one?
The InChIKey is KYQUOHYGNZIXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4O2S2.C9H4OS2/c10-9-5-1-3-12-7(5)8-6(11-9)2-4-13-8;10-7-5-1-3-11-8(5)9-6(7)2-4-12-9/h1-4H;1-4H.
What are the key properties of 3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one;7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one?
3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one;7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one has a molecular weight of 400.53 g/mol, XLogP of 6.09, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one;7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one is sourced from PubChem (CID 159278869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).