5,6-diphenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

C24H20O2S — CID 70694501

IUPAC5,6-diphenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESO=c1oc(-c2ccccc2)c(-c2ccccc2)c2sc3c(c12)CCCCC3
InChIInChI=1S/C24H20O2S/c25-24-21-18-14-8-3-9-15-19(18)27-23(21)20(16-10-4-1-5-11-16)22(26-24)17-12-6-2-7-13-17/h1-2,4-7,10-13H,3,8-9,14-15H2
InChIKeyFCWOFJVKFYKNKD-UHFFFAOYSA-N
MW372.49 g/mol
LogP6.46
Rot. Bonds2

About 5,6-diphenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

5,6-diphenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (PubChem CID 70694501) has the molecular formula C24H20O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is 5,6-diphenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name5,6-diphenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
PubChem CID70694501
Molecular FormulaC24H20O2S
Molecular Weight372.49 g/mol
Exact Mass372.12
IUPAC Name5,6-diphenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESO=c1oc(-c2ccccc2)c(-c2ccccc2)c2sc3c(c12)CCCCC3
InChIInChI=1S/C24H20O2S/c25-24-21-18-14-8-3-9-15-19(18)27-23(21)20(16-10-4-1-5-11-16)22(26-24)17-12-6-2-7-13-17/h1-2,4-7,10-13H,3,8-9,14-15H2
InChIKeyFCWOFJVKFYKNKD-UHFFFAOYSA-N
XLogP6.46
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.49
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6-diphenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The IUPAC name of 5,6-diphenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (CID 70694501) is 5,6-diphenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 5,6-diphenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 5,6-diphenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is O=c1oc(-c2ccccc2)c(-c2ccccc2)c2sc3c(c12)CCCCC3.
What is the InChIKey of 5,6-diphenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The InChIKey is FCWOFJVKFYKNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O2S/c25-24-21-18-14-8-3-9-15-19(18)27-23(21)20(16-10-4-1-5-11-16)22(26-24)17-12-6-2-7-13-17/h1-2,4-7,10-13H,3,8-9,14-15H2.
What are the key properties of 5,6-diphenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
5,6-diphenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one has a molecular weight of 372.49 g/mol, XLogP of 6.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diphenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 70694501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).