9,9-dimethoxy-2-propan-2-yl-2H-thioxanthen-1-one

C18H20O3S — CID 141306676

IUPAC9,9-dimethoxy-2-propan-2-yl-2H-thioxanthen-1-one
SMILESCOC1(OC)C2=C(C=CC(C(C)C)C2=O)Sc2ccccc21
InChIInChI=1S/C18H20O3S/c1-11(2)12-9-10-15-16(17(12)19)18(20-3,21-4)13-7-5-6-8-14(13)22-15/h5-12H,1-4H3
InChIKeyOGKZJPLPSUIYRN-UHFFFAOYSA-N
MW316.42 g/mol
LogP3.90
Rot. Bonds3

About 9,9-dimethoxy-2-propan-2-yl-2H-thioxanthen-1-one

9,9-dimethoxy-2-propan-2-yl-2H-thioxanthen-1-one (PubChem CID 141306676) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is 9,9-dimethoxy-2-propan-2-yl-2H-thioxanthen-1-one.

Molecular Properties

Compound Name9,9-dimethoxy-2-propan-2-yl-2H-thioxanthen-1-one
PubChem CID141306676
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name9,9-dimethoxy-2-propan-2-yl-2H-thioxanthen-1-one
SMILESCOC1(OC)C2=C(C=CC(C(C)C)C2=O)Sc2ccccc21
InChIInChI=1S/C18H20O3S/c1-11(2)12-9-10-15-16(17(12)19)18(20-3,21-4)13-7-5-6-8-14(13)22-15/h5-12H,1-4H3
InChIKeyOGKZJPLPSUIYRN-UHFFFAOYSA-N
XLogP3.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 9,9-dimethoxy-2-propan-2-yl-2H-thioxanthen-1-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 9,9-dimethoxy-2-propan-2-yl-2H-thioxanthen-1-one?
The IUPAC name of 9,9-dimethoxy-2-propan-2-yl-2H-thioxanthen-1-one (CID 141306676) is 9,9-dimethoxy-2-propan-2-yl-2H-thioxanthen-1-one.
What is the SMILES notation for 9,9-dimethoxy-2-propan-2-yl-2H-thioxanthen-1-one?
The canonical SMILES for 9,9-dimethoxy-2-propan-2-yl-2H-thioxanthen-1-one is COC1(OC)C2=C(C=CC(C(C)C)C2=O)Sc2ccccc21.
What is the InChIKey of 9,9-dimethoxy-2-propan-2-yl-2H-thioxanthen-1-one?
The InChIKey is OGKZJPLPSUIYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3S/c1-11(2)12-9-10-15-16(17(12)19)18(20-3,21-4)13-7-5-6-8-14(13)22-15/h5-12H,1-4H3.
What are the key properties of 9,9-dimethoxy-2-propan-2-yl-2H-thioxanthen-1-one?
9,9-dimethoxy-2-propan-2-yl-2H-thioxanthen-1-one has a molecular weight of 316.42 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethoxy-2-propan-2-yl-2H-thioxanthen-1-one is sourced from PubChem (CID 141306676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).