3-ethoxy-1,1-dioxo-2-phenyl-2H-thiopyran-5-one

C13H14O4S — CID 593960

IUPAC3-ethoxy-1,1-dioxo-2-phenyl-2H-thiopyran-5-one
SMILESCCOC1=CC(=O)CS(=O)(=O)C1c1ccccc1
InChIInChI=1S/C13H14O4S/c1-2-17-12-8-11(14)9-18(15,16)13(12)10-6-4-3-5-7-10/h3-8,13H,2,9H2,1H3
InChIKeySPNHECWEUICPTQ-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.65
Rot. Bonds3

About 3-ethoxy-1,1-dioxo-2-phenyl-2H-thiopyran-5-one

3-ethoxy-1,1-dioxo-2-phenyl-2H-thiopyran-5-one (PubChem CID 593960) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-ethoxy-1,1-dioxo-2-phenyl-2H-thiopyran-5-one.

Molecular Properties

Compound Name3-ethoxy-1,1-dioxo-2-phenyl-2H-thiopyran-5-one
PubChem CID593960
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Name3-ethoxy-1,1-dioxo-2-phenyl-2H-thiopyran-5-one
SMILESCCOC1=CC(=O)CS(=O)(=O)C1c1ccccc1
InChIInChI=1S/C13H14O4S/c1-2-17-12-8-11(14)9-18(15,16)13(12)10-6-4-3-5-7-10/h3-8,13H,2,9H2,1H3
InChIKeySPNHECWEUICPTQ-UHFFFAOYSA-N
XLogP1.65
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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(5R)-3-(2-ethoxyanilino)-5-phenylcyclohex-2-en-1-one
CID 869711
(4R)-2-ethoxy-5-methyl-4-phenylcyclopent-2-en-1-one
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CID 118689658
3,5-diethoxy-1-fluoro-4-phenylcyclohexa-2,5-diene-1-carbaldehyde
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(2R,6R)-2-diethoxyphosphoryl-6-phenylpiperidine
CID 11335470
3-ethoxy-4-phenyl-4,5-dihydro-1,2,5-oxadiazin-6-one
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2-ethoxy-5-methylidene-4-phenylcyclopent-2-en-1-one
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CID 23273913

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1,1-dioxo-2-phenyl-2H-thiopyran-5-one?
The IUPAC name of 3-ethoxy-1,1-dioxo-2-phenyl-2H-thiopyran-5-one (CID 593960) is 3-ethoxy-1,1-dioxo-2-phenyl-2H-thiopyran-5-one.
What is the SMILES notation for 3-ethoxy-1,1-dioxo-2-phenyl-2H-thiopyran-5-one?
The canonical SMILES for 3-ethoxy-1,1-dioxo-2-phenyl-2H-thiopyran-5-one is CCOC1=CC(=O)CS(=O)(=O)C1c1ccccc1.
What is the InChIKey of 3-ethoxy-1,1-dioxo-2-phenyl-2H-thiopyran-5-one?
The InChIKey is SPNHECWEUICPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c1-2-17-12-8-11(14)9-18(15,16)13(12)10-6-4-3-5-7-10/h3-8,13H,2,9H2,1H3.
What are the key properties of 3-ethoxy-1,1-dioxo-2-phenyl-2H-thiopyran-5-one?
3-ethoxy-1,1-dioxo-2-phenyl-2H-thiopyran-5-one has a molecular weight of 266.32 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1,1-dioxo-2-phenyl-2H-thiopyran-5-one is sourced from PubChem (CID 593960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).