ethyl 2-oxo-1-(9H-thioxanthen-9-yl)cyclopentane-1-carboxylate

C21H20O3S — CID 122221724

IUPACethyl 2-oxo-1-(9H-thioxanthen-9-yl)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C2c3ccccc3Sc3ccccc32)CCCC1=O
InChIInChI=1S/C21H20O3S/c1-2-24-20(23)21(13-7-12-18(21)22)19-14-8-3-5-10-16(14)25-17-11-6-4-9-15(17)19/h3-6,8-11,19H,2,7,12-13H2,1H3
InChIKeyXWWRMTWTPNUTOR-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.59
Rot. Bonds3

About ethyl 2-oxo-1-(9H-thioxanthen-9-yl)cyclopentane-1-carboxylate

ethyl 2-oxo-1-(9H-thioxanthen-9-yl)cyclopentane-1-carboxylate (PubChem CID 122221724) has the molecular formula C21H20O3S and a molecular weight of 352.46 g/mol. Its IUPAC name is ethyl 2-oxo-1-(9H-thioxanthen-9-yl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-1-(9H-thioxanthen-9-yl)cyclopentane-1-carboxylate
PubChem CID122221724
Molecular FormulaC21H20O3S
Molecular Weight352.46 g/mol
Exact Mass352.11
IUPAC Nameethyl 2-oxo-1-(9H-thioxanthen-9-yl)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C2c3ccccc3Sc3ccccc32)CCCC1=O
InChIInChI=1S/C21H20O3S/c1-2-24-20(23)21(13-7-12-18(21)22)19-14-8-3-5-10-16(14)25-17-11-6-4-9-15(17)19/h3-6,8-11,19H,2,7,12-13H2,1H3
InChIKeyXWWRMTWTPNUTOR-UHFFFAOYSA-N
XLogP4.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-tert-butyl-5-methylphenyl)sulfanyl]-4-hydroxy-6-(2-phenylethyl)-6-(propan-2-yl)-5,6-dihydro-2H-pyran-2-one
CID 91895588
Dimethyl spiro[thiirane-3,9'-thioxanthene]-2,2-dicarboxylate
CID 15263205
Dimethyl 3-phenyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376300
diethyl 4-phenylsulfanyl-2H-naphthalene-1,1-dicarboxylate
CID 71604631
ethyl 4,4,4-trifluoro-3-oxo-2-(9H-thioxanthen-9-yl)butanoate
CID 2946973
Methyl 1-[3,3-bis(phenylsulfanyl)cyclohexyl]-2-oxocyclopentane-1-carboxylate
CID 13927500
Tetramethyl spiro[1,3-dithiolane-5,9'-thioxanthene]-2,2,4,4-tetracarboxylate
CID 15263206
2,2-Dimethyl-5-[2-(2-methylsulfanylphenyl)propan-2-yl]-1,3-dioxane-4,6-dione
CID 25212924
Ethyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate
CID 53388094
Ethyl 2-oxo-1-(2-phenylsulfanylphenyl)cyclohexane-1-carboxylate
CID 101801211
3-Acetyl-3-(2-phenylsulfanylphenyl)oxolan-2-one
CID 134838111
Ethyl 2-methyl-3-oxo-2-(2-phenylsulfanylphenyl)butanoate
CID 134838112

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-1-(9H-thioxanthen-9-yl)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 2-oxo-1-(9H-thioxanthen-9-yl)cyclopentane-1-carboxylate (CID 122221724) is ethyl 2-oxo-1-(9H-thioxanthen-9-yl)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 2-oxo-1-(9H-thioxanthen-9-yl)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 2-oxo-1-(9H-thioxanthen-9-yl)cyclopentane-1-carboxylate is CCOC(=O)C1(C2c3ccccc3Sc3ccccc32)CCCC1=O.
What is the InChIKey of ethyl 2-oxo-1-(9H-thioxanthen-9-yl)cyclopentane-1-carboxylate?
The InChIKey is XWWRMTWTPNUTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O3S/c1-2-24-20(23)21(13-7-12-18(21)22)19-14-8-3-5-10-16(14)25-17-11-6-4-9-15(17)19/h3-6,8-11,19H,2,7,12-13H2,1H3.
What are the key properties of ethyl 2-oxo-1-(9H-thioxanthen-9-yl)cyclopentane-1-carboxylate?
ethyl 2-oxo-1-(9H-thioxanthen-9-yl)cyclopentane-1-carboxylate has a molecular weight of 352.46 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-1-(9H-thioxanthen-9-yl)cyclopentane-1-carboxylate is sourced from PubChem (CID 122221724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).