1-methoxyethyl 10-oxo-9H-thioxanthene-3-carboxylate

C17H16O4S — CID 67742504

IUPAC1-methoxyethyl 10-oxo-9H-thioxanthene-3-carboxylate
SMILESCOC(C)OC(=O)c1ccc2c(c1)S(=O)c1ccccc1C2
InChIInChI=1S/C17H16O4S/c1-11(20-2)21-17(18)14-8-7-13-9-12-5-3-4-6-15(12)22(19)16(13)10-14/h3-8,10-11H,9H2,1-2H3
InChIKeyJBBJVLJQYJHJRB-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.91
Rot. Bonds3

About 1-methoxyethyl 10-oxo-9H-thioxanthene-3-carboxylate

1-methoxyethyl 10-oxo-9H-thioxanthene-3-carboxylate (PubChem CID 67742504) has the molecular formula C17H16O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is 1-methoxyethyl 10-oxo-9H-thioxanthene-3-carboxylate.

Molecular Properties

Compound Name1-methoxyethyl 10-oxo-9H-thioxanthene-3-carboxylate
PubChem CID67742504
Molecular FormulaC17H16O4S
Molecular Weight316.38 g/mol
Exact Mass316.08
IUPAC Name1-methoxyethyl 10-oxo-9H-thioxanthene-3-carboxylate
SMILESCOC(C)OC(=O)c1ccc2c(c1)S(=O)c1ccccc1C2
InChIInChI=1S/C17H16O4S/c1-11(20-2)21-17(18)14-8-7-13-9-12-5-3-4-6-15(12)22(19)16(13)10-14/h3-8,10-11H,9H2,1-2H3
InChIKeyJBBJVLJQYJHJRB-UHFFFAOYSA-N
XLogP2.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-methoxyethyl 10-oxo-9H-thioxanthene-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

diphenylmethanone;9H-thioxanthene 10-oxide
CID 66607485
3-methyl-9H-thioxanthene 10-oxide
CID 66885365
2-hydroxy-1,2-diphenylethanone;2-propan-2-yl-9H-thioxanthene 10-oxide
CID 67904712
[(2S,3S)-3-(anthracene-2-carbonyloxy)butan-2-yl] anthracene-2-carboxylate
CID 102128962
methyl 6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate
CID 23464484
3-(bromomethyl)-2-methoxy-9H-thioxanthene 10-oxide
CID 66886801
(10-oxo-9H-thioxanthen-3-yl) prop-2-enoate
CID 68788509
1-benzoyloxyethyl 4-hydroxybenzoate
CID 22257585
propan-2-yl 2,3-dihydro-1H-indene-5-carboxylate
CID 60704491
1-methoxyethyl 6-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxynaphthalene-2-carboxylate
CID 155202497
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 9H-fluorene-3-carboxylate
CID 41410396
methyl 11H-benzo[c][1]benzazepine-3-carboxylate
CID 42635521

Frequently Asked Questions

What is the IUPAC name of 1-methoxyethyl 10-oxo-9H-thioxanthene-3-carboxylate?
The IUPAC name of 1-methoxyethyl 10-oxo-9H-thioxanthene-3-carboxylate (CID 67742504) is 1-methoxyethyl 10-oxo-9H-thioxanthene-3-carboxylate.
What is the SMILES notation for 1-methoxyethyl 10-oxo-9H-thioxanthene-3-carboxylate?
The canonical SMILES for 1-methoxyethyl 10-oxo-9H-thioxanthene-3-carboxylate is COC(C)OC(=O)c1ccc2c(c1)S(=O)c1ccccc1C2.
What is the InChIKey of 1-methoxyethyl 10-oxo-9H-thioxanthene-3-carboxylate?
The InChIKey is JBBJVLJQYJHJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4S/c1-11(20-2)21-17(18)14-8-7-13-9-12-5-3-4-6-15(12)22(19)16(13)10-14/h3-8,10-11H,9H2,1-2H3.
What are the key properties of 1-methoxyethyl 10-oxo-9H-thioxanthene-3-carboxylate?
1-methoxyethyl 10-oxo-9H-thioxanthene-3-carboxylate has a molecular weight of 316.38 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxyethyl 10-oxo-9H-thioxanthene-3-carboxylate is sourced from PubChem (CID 67742504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).