3-(2,6-dimethylmorpholine-4-carbonyl)-10,10-dioxothioxanthen-9-one

C20H19NO5S — CID 18225227

IUPAC3-(2,6-dimethylmorpholine-4-carbonyl)-10,10-dioxothioxanthen-9-one
SMILESCC1CN(C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC(C)O1
InChIInChI=1S/C20H19NO5S/c1-12-10-21(11-13(2)26-12)20(23)14-7-8-16-18(9-14)27(24,25)17-6-4-3-5-15(17)19(16)22/h3-9,12-13H,10-11H2,1-2H3
InChIKeyIRBRUPFYGPEZDO-UHFFFAOYSA-N
MW385.44 g/mol
LogP2.31
Rot. Bonds1

About 3-(2,6-dimethylmorpholine-4-carbonyl)-10,10-dioxothioxanthen-9-one

3-(2,6-dimethylmorpholine-4-carbonyl)-10,10-dioxothioxanthen-9-one (PubChem CID 18225227) has the molecular formula C20H19NO5S and a molecular weight of 385.44 g/mol. Its IUPAC name is 3-(2,6-dimethylmorpholine-4-carbonyl)-10,10-dioxothioxanthen-9-one.

Molecular Properties

Compound Name3-(2,6-dimethylmorpholine-4-carbonyl)-10,10-dioxothioxanthen-9-one
PubChem CID18225227
Molecular FormulaC20H19NO5S
Molecular Weight385.44 g/mol
Exact Mass385.10
IUPAC Name3-(2,6-dimethylmorpholine-4-carbonyl)-10,10-dioxothioxanthen-9-one
SMILESCC1CN(C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC(C)O1
InChIInChI=1S/C20H19NO5S/c1-12-10-21(11-13(2)26-12)20(23)14-7-8-16-18(9-14)27(24,25)17-6-4-3-5-15(17)19(16)22/h3-9,12-13H,10-11H2,1-2H3
InChIKeyIRBRUPFYGPEZDO-UHFFFAOYSA-N
XLogP2.31
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylmorpholine-4-carbonyl)-10,10-dioxothioxanthen-9-one?
The IUPAC name of 3-(2,6-dimethylmorpholine-4-carbonyl)-10,10-dioxothioxanthen-9-one (CID 18225227) is 3-(2,6-dimethylmorpholine-4-carbonyl)-10,10-dioxothioxanthen-9-one.
What is the SMILES notation for 3-(2,6-dimethylmorpholine-4-carbonyl)-10,10-dioxothioxanthen-9-one?
The canonical SMILES for 3-(2,6-dimethylmorpholine-4-carbonyl)-10,10-dioxothioxanthen-9-one is CC1CN(C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC(C)O1.
What is the InChIKey of 3-(2,6-dimethylmorpholine-4-carbonyl)-10,10-dioxothioxanthen-9-one?
The InChIKey is IRBRUPFYGPEZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S/c1-12-10-21(11-13(2)26-12)20(23)14-7-8-16-18(9-14)27(24,25)17-6-4-3-5-15(17)19(16)22/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of 3-(2,6-dimethylmorpholine-4-carbonyl)-10,10-dioxothioxanthen-9-one?
3-(2,6-dimethylmorpholine-4-carbonyl)-10,10-dioxothioxanthen-9-one has a molecular weight of 385.44 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylmorpholine-4-carbonyl)-10,10-dioxothioxanthen-9-one is sourced from PubChem (CID 18225227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).