ethyl 1,1,4-trioxo-2,3-dihydrothiochromene-8-carboxylate

C12H12O5S — CID 126457125

IUPACethyl 1,1,4-trioxo-2,3-dihydrothiochromene-8-carboxylate
SMILESCCOC(=O)c1cccc2c1S(=O)(=O)CCC2=O
InChIInChI=1S/C12H12O5S/c1-2-17-12(14)9-5-3-4-8-10(13)6-7-18(15,16)11(8)9/h3-5H,2,6-7H2,1H3
InChIKeySGRZEVOGWXMCKU-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.22
Rot. Bonds2

About ethyl 1,1,4-trioxo-2,3-dihydrothiochromene-8-carboxylate

ethyl 1,1,4-trioxo-2,3-dihydrothiochromene-8-carboxylate (PubChem CID 126457125) has the molecular formula C12H12O5S and a molecular weight of 268.29 g/mol. Its IUPAC name is ethyl 1,1,4-trioxo-2,3-dihydrothiochromene-8-carboxylate.

Molecular Properties

Compound Nameethyl 1,1,4-trioxo-2,3-dihydrothiochromene-8-carboxylate
PubChem CID126457125
Molecular FormulaC12H12O5S
Molecular Weight268.29 g/mol
Exact Mass268.04
IUPAC Nameethyl 1,1,4-trioxo-2,3-dihydrothiochromene-8-carboxylate
SMILESCCOC(=O)c1cccc2c1S(=O)(=O)CCC2=O
InChIInChI=1S/C12H12O5S/c1-2-17-12(14)9-5-3-4-8-10(13)6-7-18(15,16)11(8)9/h3-5H,2,6-7H2,1H3
InChIKeySGRZEVOGWXMCKU-UHFFFAOYSA-N
XLogP1.22
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-oxo-2,3-dihydrothiochromene-8-carboxylate
CID 22334682
ethyl 1-methyl-4-oxo-2,3-dihydroquinoline-8-carboxylate
CID 134348471
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CID 168984732
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CID 174879507
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CID 10922668
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CID 10888742
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
ethyl 9-hydroxy-9-(trifluoromethyl)fluorene-4-carboxylate
CID 59493198
ethyl 2-amino-3-propylbenzoate
CID 60835647
ethyl 2-amino-3-(azocan-1-yl)benzoate
CID 115544638

Frequently Asked Questions

What is the IUPAC name of ethyl 1,1,4-trioxo-2,3-dihydrothiochromene-8-carboxylate?
The IUPAC name of ethyl 1,1,4-trioxo-2,3-dihydrothiochromene-8-carboxylate (CID 126457125) is ethyl 1,1,4-trioxo-2,3-dihydrothiochromene-8-carboxylate.
What is the SMILES notation for ethyl 1,1,4-trioxo-2,3-dihydrothiochromene-8-carboxylate?
The canonical SMILES for ethyl 1,1,4-trioxo-2,3-dihydrothiochromene-8-carboxylate is CCOC(=O)c1cccc2c1S(=O)(=O)CCC2=O.
What is the InChIKey of ethyl 1,1,4-trioxo-2,3-dihydrothiochromene-8-carboxylate?
The InChIKey is SGRZEVOGWXMCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5S/c1-2-17-12(14)9-5-3-4-8-10(13)6-7-18(15,16)11(8)9/h3-5H,2,6-7H2,1H3.
What are the key properties of ethyl 1,1,4-trioxo-2,3-dihydrothiochromene-8-carboxylate?
ethyl 1,1,4-trioxo-2,3-dihydrothiochromene-8-carboxylate has a molecular weight of 268.29 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,1,4-trioxo-2,3-dihydrothiochromene-8-carboxylate is sourced from PubChem (CID 126457125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).