9,10-diphenyl-11-oxa-7-thiatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C22H16O2S — CID 70690290

IUPAC9,10-diphenyl-11-oxa-7-thiatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESO=c1oc(-c2ccccc2)c(-c2ccccc2)c2sc3c(c12)CCC3
InChIInChI=1S/C22H16O2S/c23-22-19-16-12-7-13-17(16)25-21(19)18(14-8-3-1-4-9-14)20(24-22)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2
InChIKeyGDQDWFIHHLXJOZ-UHFFFAOYSA-N
MW344.44 g/mol
LogP5.68
Rot. Bonds2

About 9,10-diphenyl-11-oxa-7-thiatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

9,10-diphenyl-11-oxa-7-thiatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 70690290) has the molecular formula C22H16O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 9,10-diphenyl-11-oxa-7-thiatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name9,10-diphenyl-11-oxa-7-thiatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID70690290
Molecular FormulaC22H16O2S
Molecular Weight344.44 g/mol
Exact Mass344.09
IUPAC Name9,10-diphenyl-11-oxa-7-thiatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESO=c1oc(-c2ccccc2)c(-c2ccccc2)c2sc3c(c12)CCC3
InChIInChI=1S/C22H16O2S/c23-22-19-16-12-7-13-17(16)25-21(19)18(14-8-3-1-4-9-14)20(24-22)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2
InChIKeyGDQDWFIHHLXJOZ-UHFFFAOYSA-N
XLogP5.68
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.44
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9,10-diphenyl-11-oxa-7-thiatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 9,10-diphenyl-11-oxa-7-thiatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 70690290) is 9,10-diphenyl-11-oxa-7-thiatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 9,10-diphenyl-11-oxa-7-thiatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 9,10-diphenyl-11-oxa-7-thiatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is O=c1oc(-c2ccccc2)c(-c2ccccc2)c2sc3c(c12)CCC3.
What is the InChIKey of 9,10-diphenyl-11-oxa-7-thiatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is GDQDWFIHHLXJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O2S/c23-22-19-16-12-7-13-17(16)25-21(19)18(14-8-3-1-4-9-14)20(24-22)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2.
What are the key properties of 9,10-diphenyl-11-oxa-7-thiatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
9,10-diphenyl-11-oxa-7-thiatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 344.44 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-diphenyl-11-oxa-7-thiatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 70690290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).