propyl 4-oxo-4-thiophen-2-ylbutanoate

C11H14O3S — CID 78788503

IUPACpropyl 4-oxo-4-thiophen-2-ylbutanoate
SMILESCCCOC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C11H14O3S/c1-2-7-14-11(13)6-5-9(12)10-4-3-8-15-10/h3-4,8H,2,5-7H2,1H3
InChIKeyCXIGBNSCESENNT-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.66
Rot. Bonds6

About propyl 4-oxo-4-thiophen-2-ylbutanoate

propyl 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 78788503) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is propyl 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Namepropyl 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID78788503
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Namepropyl 4-oxo-4-thiophen-2-ylbutanoate
SMILESCCCOC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C11H14O3S/c1-2-7-14-11(13)6-5-9(12)10-4-3-8-15-10/h3-4,8H,2,5-7H2,1H3
InChIKeyCXIGBNSCESENNT-UHFFFAOYSA-N
XLogP2.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

butanoyl 4-oxo-4-thiophen-2-ylbutanoate
CID 174440154
2-propan-2-yloxyethyl 4-oxo-4-thiophen-2-ylbutanoate
CID 78790052
4-(4-propoxyphenoxy)-1-thiophen-2-ylbutan-1-one
CID 43793680
4-(2-propoxyethoxy)-1-thiophen-2-ylbutan-1-one
CID 63686952
ethyl 5-oxo-5-thiophen-2-ylpentanoate
CID 94259951
benzyl 4-oxo-4-thiophen-2-ylbutanoate
CID 2358378
4-pentoxy-1-thiophen-2-ylbutan-1-one
CID 43793850
[2-oxo-2-[2-[[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxyacetyl]amino]ethylamino]ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 16540287
1-thiophen-2-ylpentane-1,4-dione
CID 2741853
[2-(N-ethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2367156
[2-(2-methylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7800079
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7800136

Frequently Asked Questions

What is the IUPAC name of propyl 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of propyl 4-oxo-4-thiophen-2-ylbutanoate (CID 78788503) is propyl 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for propyl 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for propyl 4-oxo-4-thiophen-2-ylbutanoate is CCCOC(=O)CCC(=O)c1cccs1.
What is the InChIKey of propyl 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is CXIGBNSCESENNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-2-7-14-11(13)6-5-9(12)10-4-3-8-15-10/h3-4,8H,2,5-7H2,1H3.
What are the key properties of propyl 4-oxo-4-thiophen-2-ylbutanoate?
propyl 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 226.30 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 78788503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).