6-(1,1-dioxo-2,5-dihydrothiophen-2-yl)hept-2-en-4-one

C11H16O3S — CID 75246528

IUPAC6-(1,1-dioxo-2,5-dihydrothiophen-2-yl)hept-2-en-4-one
SMILESCC=CC(=O)CC(C)C1C=CCS1(=O)=O
InChIInChI=1S/C11H16O3S/c1-3-5-10(12)8-9(2)11-6-4-7-15(11,13)14/h3-6,9,11H,7-8H2,1-2H3
InChIKeyUBVCSRMPYXQFJD-UHFFFAOYSA-N
MW228.31 g/mol
LogP1.51
Rot. Bonds4

About 6-(1,1-dioxo-2,5-dihydrothiophen-2-yl)hept-2-en-4-one

6-(1,1-dioxo-2,5-dihydrothiophen-2-yl)hept-2-en-4-one (PubChem CID 75246528) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is 6-(1,1-dioxo-2,5-dihydrothiophen-2-yl)hept-2-en-4-one.

Molecular Properties

Compound Name6-(1,1-dioxo-2,5-dihydrothiophen-2-yl)hept-2-en-4-one
PubChem CID75246528
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name6-(1,1-dioxo-2,5-dihydrothiophen-2-yl)hept-2-en-4-one
SMILESCC=CC(=O)CC(C)C1C=CCS1(=O)=O
InChIInChI=1S/C11H16O3S/c1-3-5-10(12)8-9(2)11-6-4-7-15(11,13)14/h3-6,9,11H,7-8H2,1-2H3
InChIKeyUBVCSRMPYXQFJD-UHFFFAOYSA-N
XLogP1.51
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1-dioxo-2,5-dihydrothiophen-2-yl)hept-2-en-4-one?
The IUPAC name of 6-(1,1-dioxo-2,5-dihydrothiophen-2-yl)hept-2-en-4-one (CID 75246528) is 6-(1,1-dioxo-2,5-dihydrothiophen-2-yl)hept-2-en-4-one.
What is the SMILES notation for 6-(1,1-dioxo-2,5-dihydrothiophen-2-yl)hept-2-en-4-one?
The canonical SMILES for 6-(1,1-dioxo-2,5-dihydrothiophen-2-yl)hept-2-en-4-one is CC=CC(=O)CC(C)C1C=CCS1(=O)=O.
What is the InChIKey of 6-(1,1-dioxo-2,5-dihydrothiophen-2-yl)hept-2-en-4-one?
The InChIKey is UBVCSRMPYXQFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-3-5-10(12)8-9(2)11-6-4-7-15(11,13)14/h3-6,9,11H,7-8H2,1-2H3.
What are the key properties of 6-(1,1-dioxo-2,5-dihydrothiophen-2-yl)hept-2-en-4-one?
6-(1,1-dioxo-2,5-dihydrothiophen-2-yl)hept-2-en-4-one has a molecular weight of 228.31 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-dioxo-2,5-dihydrothiophen-2-yl)hept-2-en-4-one is sourced from PubChem (CID 75246528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).