1-[dimethoxy(phenyl)methyl]thioxanthen-9-one

C22H18O3S — CID 91493117

IUPAC1-[dimethoxy(phenyl)methyl]thioxanthen-9-one
SMILESCOC(OC)(c1ccccc1)c1cccc2sc3ccccc3c(=O)c12
InChIInChI=1S/C22H18O3S/c1-24-22(25-2,15-9-4-3-5-10-15)17-12-8-14-19-20(17)21(23)16-11-6-7-13-18(16)26-19/h3-14H,1-2H3
InChIKeyBTIQPANWUCAFIF-UHFFFAOYSA-N
MW362.45 g/mol
LogP4.91
Rot. Bonds4

About 1-[dimethoxy(phenyl)methyl]thioxanthen-9-one

1-[dimethoxy(phenyl)methyl]thioxanthen-9-one (PubChem CID 91493117) has the molecular formula C22H18O3S and a molecular weight of 362.45 g/mol. Its IUPAC name is 1-[dimethoxy(phenyl)methyl]thioxanthen-9-one.

Molecular Properties

Compound Name1-[dimethoxy(phenyl)methyl]thioxanthen-9-one
PubChem CID91493117
Molecular FormulaC22H18O3S
Molecular Weight362.45 g/mol
Exact Mass362.10
IUPAC Name1-[dimethoxy(phenyl)methyl]thioxanthen-9-one
SMILESCOC(OC)(c1ccccc1)c1cccc2sc3ccccc3c(=O)c12
InChIInChI=1S/C22H18O3S/c1-24-22(25-2,15-9-4-3-5-10-15)17-12-8-14-19-20(17)21(23)16-11-6-7-13-18(16)26-19/h3-14H,1-2H3
InChIKeyBTIQPANWUCAFIF-UHFFFAOYSA-N
XLogP4.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 1-[dimethoxy(phenyl)methyl]thioxanthen-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 1-[dimethoxy(phenyl)methyl]thioxanthen-9-one?
The IUPAC name of 1-[dimethoxy(phenyl)methyl]thioxanthen-9-one (CID 91493117) is 1-[dimethoxy(phenyl)methyl]thioxanthen-9-one.
What is the SMILES notation for 1-[dimethoxy(phenyl)methyl]thioxanthen-9-one?
The canonical SMILES for 1-[dimethoxy(phenyl)methyl]thioxanthen-9-one is COC(OC)(c1ccccc1)c1cccc2sc3ccccc3c(=O)c12.
What is the InChIKey of 1-[dimethoxy(phenyl)methyl]thioxanthen-9-one?
The InChIKey is BTIQPANWUCAFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O3S/c1-24-22(25-2,15-9-4-3-5-10-15)17-12-8-14-19-20(17)21(23)16-11-6-7-13-18(16)26-19/h3-14H,1-2H3.
What are the key properties of 1-[dimethoxy(phenyl)methyl]thioxanthen-9-one?
1-[dimethoxy(phenyl)methyl]thioxanthen-9-one has a molecular weight of 362.45 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[dimethoxy(phenyl)methyl]thioxanthen-9-one is sourced from PubChem (CID 91493117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).