3-(4-methylpiperidin-1-yl)-10,10-dioxothioxanthen-9-one

C19H19NO3S — CID 24747248

IUPAC3-(4-methylpiperidin-1-yl)-10,10-dioxothioxanthen-9-one
SMILESCC1CCN(c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C19H19NO3S/c1-13-8-10-20(11-9-13)14-6-7-16-18(12-14)24(22,23)17-5-3-2-4-15(17)19(16)21/h2-7,12-13H,8-11H2,1H3
InChIKeyJETQDUBHADSBQE-UHFFFAOYSA-N
MW341.43 g/mol
LogP3.30
Rot. Bonds1

About 3-(4-methylpiperidin-1-yl)-10,10-dioxothioxanthen-9-one

3-(4-methylpiperidin-1-yl)-10,10-dioxothioxanthen-9-one (PubChem CID 24747248) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is 3-(4-methylpiperidin-1-yl)-10,10-dioxothioxanthen-9-one.

Molecular Properties

Compound Name3-(4-methylpiperidin-1-yl)-10,10-dioxothioxanthen-9-one
PubChem CID24747248
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name3-(4-methylpiperidin-1-yl)-10,10-dioxothioxanthen-9-one
SMILESCC1CCN(c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C19H19NO3S/c1-13-8-10-20(11-9-13)14-6-7-16-18(12-14)24(22,23)17-5-3-2-4-15(17)19(16)21/h2-7,12-13H,8-11H2,1H3
InChIKeyJETQDUBHADSBQE-UHFFFAOYSA-N
XLogP3.30
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(4-methylpiperidin-1-yl)-10,10-dioxothioxanthen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperidin-1-yl)-10,10-dioxothioxanthen-9-one?
The IUPAC name of 3-(4-methylpiperidin-1-yl)-10,10-dioxothioxanthen-9-one (CID 24747248) is 3-(4-methylpiperidin-1-yl)-10,10-dioxothioxanthen-9-one.
What is the SMILES notation for 3-(4-methylpiperidin-1-yl)-10,10-dioxothioxanthen-9-one?
The canonical SMILES for 3-(4-methylpiperidin-1-yl)-10,10-dioxothioxanthen-9-one is CC1CCN(c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1.
What is the InChIKey of 3-(4-methylpiperidin-1-yl)-10,10-dioxothioxanthen-9-one?
The InChIKey is JETQDUBHADSBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3S/c1-13-8-10-20(11-9-13)14-6-7-16-18(12-14)24(22,23)17-5-3-2-4-15(17)19(16)21/h2-7,12-13H,8-11H2,1H3.
What are the key properties of 3-(4-methylpiperidin-1-yl)-10,10-dioxothioxanthen-9-one?
3-(4-methylpiperidin-1-yl)-10,10-dioxothioxanthen-9-one has a molecular weight of 341.43 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperidin-1-yl)-10,10-dioxothioxanthen-9-one is sourced from PubChem (CID 24747248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).