3-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)penta-3,4-dien-2-one

C11H14O3S — CID 11310689

IUPAC3-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)penta-3,4-dien-2-one
SMILESC=C=C(C)C(=O)CC1C(C)=CCS1(=O)=O
InChIInChI=1S/C11H14O3S/c1-4-8(2)10(12)7-11-9(3)5-6-15(11,13)14/h5,11H,1,6-7H2,2-3H3
InChIKeyKNVUIJAJIDHOID-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.42
Rot. Bonds3

About 3-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)penta-3,4-dien-2-one

3-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)penta-3,4-dien-2-one (PubChem CID 11310689) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 3-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)penta-3,4-dien-2-one.

Molecular Properties

Compound Name3-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)penta-3,4-dien-2-one
PubChem CID11310689
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name3-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)penta-3,4-dien-2-one
SMILESC=C=C(C)C(=O)CC1C(C)=CCS1(=O)=O
InChIInChI=1S/C11H14O3S/c1-4-8(2)10(12)7-11-9(3)5-6-15(11,13)14/h5,11H,1,6-7H2,2-3H3
InChIKeyKNVUIJAJIDHOID-UHFFFAOYSA-N
XLogP1.42
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.42
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 3-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)penta-3,4-dien-2-one?
The IUPAC name of 3-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)penta-3,4-dien-2-one (CID 11310689) is 3-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)penta-3,4-dien-2-one.
What is the SMILES notation for 3-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)penta-3,4-dien-2-one?
The canonical SMILES for 3-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)penta-3,4-dien-2-one is C=C=C(C)C(=O)CC1C(C)=CCS1(=O)=O.
What is the InChIKey of 3-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)penta-3,4-dien-2-one?
The InChIKey is KNVUIJAJIDHOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-4-8(2)10(12)7-11-9(3)5-6-15(11,13)14/h5,11H,1,6-7H2,2-3H3.
What are the key properties of 3-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)penta-3,4-dien-2-one?
3-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)penta-3,4-dien-2-one has a molecular weight of 226.30 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)penta-3,4-dien-2-one is sourced from PubChem (CID 11310689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).