ethyl 4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-6-carboxylate

C10H10O5S2 — CID 19086336

IUPACethyl 4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-6-carboxylate
SMILESCCOC(=O)C1CC(=O)c2ccsc2S1(=O)=O
InChIInChI=1S/C10H10O5S2/c1-2-15-9(12)8-5-7(11)6-3-4-16-10(6)17(8,13)14/h3-4,8H,2,5H2,1H3
InChIKeyCBFPTJODAVMOGV-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.04
Rot. Bonds2

About ethyl 4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-6-carboxylate

ethyl 4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-6-carboxylate (PubChem CID 19086336) has the molecular formula C10H10O5S2 and a molecular weight of 274.32 g/mol. Its IUPAC name is ethyl 4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-6-carboxylate.

Molecular Properties

Compound Nameethyl 4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-6-carboxylate
PubChem CID19086336
Molecular FormulaC10H10O5S2
Molecular Weight274.32 g/mol
Exact Mass274.00
IUPAC Nameethyl 4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-6-carboxylate
SMILESCCOC(=O)C1CC(=O)c2ccsc2S1(=O)=O
InChIInChI=1S/C10H10O5S2/c1-2-15-9(12)8-5-7(11)6-3-4-16-10(6)17(8,13)14/h3-4,8H,2,5H2,1H3
InChIKeyCBFPTJODAVMOGV-UHFFFAOYSA-N
XLogP1.04
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-6-carboxylate with MolForge

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Related Compounds

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CID 19086330
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CID 19086339
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CID 20360383
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CID 21735812
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CID 21735866
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CID 67692604
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CID 67692928

Frequently Asked Questions

What is the IUPAC name of ethyl 4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-6-carboxylate?
The IUPAC name of ethyl 4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-6-carboxylate (CID 19086336) is ethyl 4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-6-carboxylate.
What is the SMILES notation for ethyl 4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-6-carboxylate?
The canonical SMILES for ethyl 4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-6-carboxylate is CCOC(=O)C1CC(=O)c2ccsc2S1(=O)=O.
What is the InChIKey of ethyl 4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-6-carboxylate?
The InChIKey is CBFPTJODAVMOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5S2/c1-2-15-9(12)8-5-7(11)6-3-4-16-10(6)17(8,13)14/h3-4,8H,2,5H2,1H3.
What are the key properties of ethyl 4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-6-carboxylate?
ethyl 4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-6-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-6-carboxylate is sourced from PubChem (CID 19086336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).