4-ethyl-1,1-dioxo-5-pent-2-en-3-ylthiophen-3-one

C11H16O3S — CID 123520612

IUPAC4-ethyl-1,1-dioxo-5-pent-2-en-3-ylthiophen-3-one
SMILESCC=C(CC)C1=C(CC)C(=O)CS1(=O)=O
InChIInChI=1S/C11H16O3S/c1-4-8(5-2)11-9(6-3)10(12)7-15(11,13)14/h4H,5-7H2,1-3H3
InChIKeyFHOJDEDIRLWANN-UHFFFAOYSA-N
MW228.31 g/mol
LogP2.00
Rot. Bonds3

About 4-ethyl-1,1-dioxo-5-pent-2-en-3-ylthiophen-3-one

4-ethyl-1,1-dioxo-5-pent-2-en-3-ylthiophen-3-one (PubChem CID 123520612) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is 4-ethyl-1,1-dioxo-5-pent-2-en-3-ylthiophen-3-one.

Molecular Properties

Compound Name4-ethyl-1,1-dioxo-5-pent-2-en-3-ylthiophen-3-one
PubChem CID123520612
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name4-ethyl-1,1-dioxo-5-pent-2-en-3-ylthiophen-3-one
SMILESCC=C(CC)C1=C(CC)C(=O)CS1(=O)=O
InChIInChI=1S/C11H16O3S/c1-4-8(5-2)11-9(6-3)10(12)7-15(11,13)14/h4H,5-7H2,1-3H3
InChIKeyFHOJDEDIRLWANN-UHFFFAOYSA-N
XLogP2.00
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1-Dioxo-4-propyl-2,5-dihydrothiophen-3-yl)propan-1-one
CID 86057018
1-(1,1-Dioxo-2,5-dihydro-thiophen-3-yl)-ethanone
CID 13220903
1-(3,4,7-Trimethyl-1,1-dioxo-2,7a-dihydro-1-benzothiophen-5-yl)ethanone
CID 23450684
2-Methylidene-4-methylsulfonylcyclohex-3-en-1-one
CID 57641818
2-[7-(3,4-Dimethyl-1,1-dioxothiophen-2-yl)hepta-2,4,5,6-tetraenylidene]-4-methyl-1,1-dioxothiophen-3-one
CID 59958385
1-(3-methylsulfonyl-6,7-dihydro-2H-inden-1-yl)ethanone
CID 60094017
6-methyl-2,2-dioxo-6,7-dihydro-1H-isothiochromen-4-one
CID 67555557
5-Methyl-2-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one
CID 68846809
3,5-Dimethyl-7,7-dioxo-7lambda6-thiabicyclo[2.2.1]hepta-3,5-dien-2-one
CID 70450456
4-Tert-butylsulfonyl-2-methylidenecyclohex-3-en-1-one
CID 90084886
1-[4-[Hydroxy(dimethyl)-lambda4-sulfanyl]-2-methylcyclopenta-1,3-dien-1-yl]ethanone
CID 90697675
(E)-1-methylsulfonylnon-5-en-4-one
CID 121306895

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1,1-dioxo-5-pent-2-en-3-ylthiophen-3-one?
The IUPAC name of 4-ethyl-1,1-dioxo-5-pent-2-en-3-ylthiophen-3-one (CID 123520612) is 4-ethyl-1,1-dioxo-5-pent-2-en-3-ylthiophen-3-one.
What is the SMILES notation for 4-ethyl-1,1-dioxo-5-pent-2-en-3-ylthiophen-3-one?
The canonical SMILES for 4-ethyl-1,1-dioxo-5-pent-2-en-3-ylthiophen-3-one is CC=C(CC)C1=C(CC)C(=O)CS1(=O)=O.
What is the InChIKey of 4-ethyl-1,1-dioxo-5-pent-2-en-3-ylthiophen-3-one?
The InChIKey is FHOJDEDIRLWANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-4-8(5-2)11-9(6-3)10(12)7-15(11,13)14/h4H,5-7H2,1-3H3.
What are the key properties of 4-ethyl-1,1-dioxo-5-pent-2-en-3-ylthiophen-3-one?
4-ethyl-1,1-dioxo-5-pent-2-en-3-ylthiophen-3-one has a molecular weight of 228.31 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1,1-dioxo-5-pent-2-en-3-ylthiophen-3-one is sourced from PubChem (CID 123520612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).