ethyl 6-fluoro-2-methyl-5-phenylsulfanyl-4H-pyran-3-carboxylate

C15H15FO3S — CID 12586994

IUPACethyl 6-fluoro-2-methyl-5-phenylsulfanyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(F)=C(Sc2ccccc2)C1
InChIInChI=1S/C15H15FO3S/c1-3-18-15(17)12-9-13(14(16)19-10(12)2)20-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3
InChIKeyQGAGRQVOPRWPBN-UHFFFAOYSA-N
MW294.35 g/mol
LogP4.17
Rot. Bonds4

About ethyl 6-fluoro-2-methyl-5-phenylsulfanyl-4H-pyran-3-carboxylate

ethyl 6-fluoro-2-methyl-5-phenylsulfanyl-4H-pyran-3-carboxylate (PubChem CID 12586994) has the molecular formula C15H15FO3S and a molecular weight of 294.35 g/mol. Its IUPAC name is ethyl 6-fluoro-2-methyl-5-phenylsulfanyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-2-methyl-5-phenylsulfanyl-4H-pyran-3-carboxylate
PubChem CID12586994
Molecular FormulaC15H15FO3S
Molecular Weight294.35 g/mol
Exact Mass294.07
IUPAC Nameethyl 6-fluoro-2-methyl-5-phenylsulfanyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(F)=C(Sc2ccccc2)C1
InChIInChI=1S/C15H15FO3S/c1-3-18-15(17)12-9-13(14(16)19-10(12)2)20-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3
InChIKeyQGAGRQVOPRWPBN-UHFFFAOYSA-N
XLogP4.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-2-methyl-5-phenylsulfanyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-fluoro-2-methyl-5-phenylsulfanyl-4H-pyran-3-carboxylate (CID 12586994) is ethyl 6-fluoro-2-methyl-5-phenylsulfanyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-2-methyl-5-phenylsulfanyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-fluoro-2-methyl-5-phenylsulfanyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(F)=C(Sc2ccccc2)C1.
What is the InChIKey of ethyl 6-fluoro-2-methyl-5-phenylsulfanyl-4H-pyran-3-carboxylate?
The InChIKey is QGAGRQVOPRWPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FO3S/c1-3-18-15(17)12-9-13(14(16)19-10(12)2)20-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 6-fluoro-2-methyl-5-phenylsulfanyl-4H-pyran-3-carboxylate?
ethyl 6-fluoro-2-methyl-5-phenylsulfanyl-4H-pyran-3-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-2-methyl-5-phenylsulfanyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 12586994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).