4-but-2-enoxy-1-thiophen-2-ylbutan-1-one

C12H16O2S — CID 76938202

IUPAC4-but-2-enoxy-1-thiophen-2-ylbutan-1-one
SMILESCC=CCOCCCC(=O)c1cccs1
InChIInChI=1S/C12H16O2S/c1-2-3-8-14-9-4-6-11(13)12-7-5-10-15-12/h2-3,5,7,10H,4,6,8-9H2,1H3
InChIKeyMMDDQLSQGSJESA-UHFFFAOYSA-N
MW224.33 g/mol
LogP3.30
Rot. Bonds7

About 4-but-2-enoxy-1-thiophen-2-ylbutan-1-one

4-but-2-enoxy-1-thiophen-2-ylbutan-1-one (PubChem CID 76938202) has the molecular formula C12H16O2S and a molecular weight of 224.33 g/mol. Its IUPAC name is 4-but-2-enoxy-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4-but-2-enoxy-1-thiophen-2-ylbutan-1-one
PubChem CID76938202
Molecular FormulaC12H16O2S
Molecular Weight224.33 g/mol
Exact Mass224.09
IUPAC Name4-but-2-enoxy-1-thiophen-2-ylbutan-1-one
SMILESCC=CCOCCCC(=O)c1cccs1
InChIInChI=1S/C12H16O2S/c1-2-3-8-14-9-4-6-11(13)12-7-5-10-15-12/h2-3,5,7,10H,4,6,8-9H2,1H3
InChIKeyMMDDQLSQGSJESA-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-but-2-enoxy-1-thiophen-2-ylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-thiophen-2-ylbutan-1-one
CID 104563857
4-(2-propoxyethoxy)-1-thiophen-2-ylbutan-1-one
CID 63686952
4-pentoxy-1-thiophen-2-ylbutan-1-one
CID 43793850
4-pent-4-enoxy-1-thiophen-2-ylbutan-1-one
CID 79113092
4-phenoxy-1-thiophen-2-ylbutan-1-one
CID 43793631
4-(4-propoxyphenoxy)-1-thiophen-2-ylbutan-1-one
CID 43793680
1-thiophen-2-yl-4-(2,4,6-trimethylphenoxy)butan-1-one
CID 63567770
4-(2-pyridin-2-ylethoxy)-1-thiophen-2-ylbutan-1-one
CID 62030031
4-amino-1-thiophen-2-ylbutan-1-one
CID 55267003
5-hydroxy-1-thiophen-2-ylpentan-1-one
CID 102168662
1-thiophen-2-yloctadec-9-en-1-one
CID 66809162
ethyl 5-oxo-5-thiophen-2-ylpentanoate
CID 94259951

Frequently Asked Questions

What is the IUPAC name of 4-but-2-enoxy-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4-but-2-enoxy-1-thiophen-2-ylbutan-1-one (CID 76938202) is 4-but-2-enoxy-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4-but-2-enoxy-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4-but-2-enoxy-1-thiophen-2-ylbutan-1-one is CC=CCOCCCC(=O)c1cccs1.
What is the InChIKey of 4-but-2-enoxy-1-thiophen-2-ylbutan-1-one?
The InChIKey is MMDDQLSQGSJESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-2-3-8-14-9-4-6-11(13)12-7-5-10-15-12/h2-3,5,7,10H,4,6,8-9H2,1H3.
What are the key properties of 4-but-2-enoxy-1-thiophen-2-ylbutan-1-one?
4-but-2-enoxy-1-thiophen-2-ylbutan-1-one has a molecular weight of 224.33 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-enoxy-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 76938202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).