ethyl 4-oxo-2,3-dihydrothiochromene-8-carboxylate

C12H12O3S — CID 22334682

IUPACethyl 4-oxo-2,3-dihydrothiochromene-8-carboxylate
SMILESCCOC(=O)c1cccc2c1SCCC2=O
InChIInChI=1S/C12H12O3S/c1-2-15-12(14)9-5-3-4-8-10(13)6-7-16-11(8)9/h3-5H,2,6-7H2,1H3
InChIKeyMHFODVRKRFJTKZ-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.54
Rot. Bonds2

About ethyl 4-oxo-2,3-dihydrothiochromene-8-carboxylate

ethyl 4-oxo-2,3-dihydrothiochromene-8-carboxylate (PubChem CID 22334682) has the molecular formula C12H12O3S and a molecular weight of 236.29 g/mol. Its IUPAC name is ethyl 4-oxo-2,3-dihydrothiochromene-8-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-2,3-dihydrothiochromene-8-carboxylate
PubChem CID22334682
Molecular FormulaC12H12O3S
Molecular Weight236.29 g/mol
Exact Mass236.05
IUPAC Nameethyl 4-oxo-2,3-dihydrothiochromene-8-carboxylate
SMILESCCOC(=O)c1cccc2c1SCCC2=O
InChIInChI=1S/C12H12O3S/c1-2-15-12(14)9-5-3-4-8-10(13)6-7-16-11(8)9/h3-5H,2,6-7H2,1H3
InChIKeyMHFODVRKRFJTKZ-UHFFFAOYSA-N
XLogP2.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-2,3-dihydrothiochromene-8-carboxylate?
The IUPAC name of ethyl 4-oxo-2,3-dihydrothiochromene-8-carboxylate (CID 22334682) is ethyl 4-oxo-2,3-dihydrothiochromene-8-carboxylate.
What is the SMILES notation for ethyl 4-oxo-2,3-dihydrothiochromene-8-carboxylate?
The canonical SMILES for ethyl 4-oxo-2,3-dihydrothiochromene-8-carboxylate is CCOC(=O)c1cccc2c1SCCC2=O.
What is the InChIKey of ethyl 4-oxo-2,3-dihydrothiochromene-8-carboxylate?
The InChIKey is MHFODVRKRFJTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3S/c1-2-15-12(14)9-5-3-4-8-10(13)6-7-16-11(8)9/h3-5H,2,6-7H2,1H3.
What are the key properties of ethyl 4-oxo-2,3-dihydrothiochromene-8-carboxylate?
ethyl 4-oxo-2,3-dihydrothiochromene-8-carboxylate has a molecular weight of 236.29 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-2,3-dihydrothiochromene-8-carboxylate is sourced from PubChem (CID 22334682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).