ethyl 6-oxo-5-phenylsulfanylpyran-2-carboxylate

C14H12O4S — CID 14728537

IUPACethyl 6-oxo-5-phenylsulfanylpyran-2-carboxylate
SMILESCCOC(=O)c1ccc(Sc2ccccc2)c(=O)o1
InChIInChI=1S/C14H12O4S/c1-2-17-13(15)11-8-9-12(14(16)18-11)19-10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKeyQAZYGANMNJMAAL-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.97
Rot. Bonds4

About ethyl 6-oxo-5-phenylsulfanylpyran-2-carboxylate

ethyl 6-oxo-5-phenylsulfanylpyran-2-carboxylate (PubChem CID 14728537) has the molecular formula C14H12O4S and a molecular weight of 276.31 g/mol. Its IUPAC name is ethyl 6-oxo-5-phenylsulfanylpyran-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-5-phenylsulfanylpyran-2-carboxylate
PubChem CID14728537
Molecular FormulaC14H12O4S
Molecular Weight276.31 g/mol
Exact Mass276.05
IUPAC Nameethyl 6-oxo-5-phenylsulfanylpyran-2-carboxylate
SMILESCCOC(=O)c1ccc(Sc2ccccc2)c(=O)o1
InChIInChI=1S/C14H12O4S/c1-2-17-13(15)11-8-9-12(14(16)18-11)19-10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKeyQAZYGANMNJMAAL-UHFFFAOYSA-N
XLogP2.97
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-5-phenylsulfanylpyran-2-carboxylate?
The IUPAC name of ethyl 6-oxo-5-phenylsulfanylpyran-2-carboxylate (CID 14728537) is ethyl 6-oxo-5-phenylsulfanylpyran-2-carboxylate.
What is the SMILES notation for ethyl 6-oxo-5-phenylsulfanylpyran-2-carboxylate?
The canonical SMILES for ethyl 6-oxo-5-phenylsulfanylpyran-2-carboxylate is CCOC(=O)c1ccc(Sc2ccccc2)c(=O)o1.
What is the InChIKey of ethyl 6-oxo-5-phenylsulfanylpyran-2-carboxylate?
The InChIKey is QAZYGANMNJMAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4S/c1-2-17-13(15)11-8-9-12(14(16)18-11)19-10-6-4-3-5-7-10/h3-9H,2H2,1H3.
What are the key properties of ethyl 6-oxo-5-phenylsulfanylpyran-2-carboxylate?
ethyl 6-oxo-5-phenylsulfanylpyran-2-carboxylate has a molecular weight of 276.31 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-5-phenylsulfanylpyran-2-carboxylate is sourced from PubChem (CID 14728537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).