2-(10,10-dioxo-9H-thioxanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione

C21H20O4S — CID 991124

IUPAC2-(10,10-dioxo-9H-thioxanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C2c3ccccc3S(=O)(=O)c3ccccc32)C(=O)C1
InChIInChI=1S/C21H20O4S/c1-21(2)11-15(22)20(16(23)12-21)19-13-7-3-5-9-17(13)26(24,25)18-10-6-4-8-14(18)19/h3-10,19-20H,11-12H2,1-2H3
InChIKeyTYWKHFLKGVRJDR-UHFFFAOYSA-N
MW368.45 g/mol
LogP3.54
Rot. Bonds1

About 2-(10,10-dioxo-9H-thioxanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione

2-(10,10-dioxo-9H-thioxanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 991124) has the molecular formula C21H20O4S and a molecular weight of 368.45 g/mol. Its IUPAC name is 2-(10,10-dioxo-9H-thioxanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(10,10-dioxo-9H-thioxanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione
PubChem CID991124
Molecular FormulaC21H20O4S
Molecular Weight368.45 g/mol
Exact Mass368.11
IUPAC Name2-(10,10-dioxo-9H-thioxanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C2c3ccccc3S(=O)(=O)c3ccccc32)C(=O)C1
InChIInChI=1S/C21H20O4S/c1-21(2)11-15(22)20(16(23)12-21)19-13-7-3-5-9-17(13)26(24,25)18-10-6-4-8-14(18)19/h3-10,19-20H,11-12H2,1-2H3
InChIKeyTYWKHFLKGVRJDR-UHFFFAOYSA-N
XLogP3.54
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-(10,10-dioxo-9H-thioxanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione 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 2-(10,10-dioxo-9H-thioxanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-(10,10-dioxo-9H-thioxanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione (CID 991124) is 2-(10,10-dioxo-9H-thioxanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(10,10-dioxo-9H-thioxanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-(10,10-dioxo-9H-thioxanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(C2c3ccccc3S(=O)(=O)c3ccccc32)C(=O)C1.
What is the InChIKey of 2-(10,10-dioxo-9H-thioxanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is TYWKHFLKGVRJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4S/c1-21(2)11-15(22)20(16(23)12-21)19-13-7-3-5-9-17(13)26(24,25)18-10-6-4-8-14(18)19/h3-10,19-20H,11-12H2,1-2H3.
What are the key properties of 2-(10,10-dioxo-9H-thioxanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione?
2-(10,10-dioxo-9H-thioxanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 368.45 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10,10-dioxo-9H-thioxanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 991124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).