2-but-2-enoxy-1-(2,5-dimethylthiophen-3-yl)ethanone

C12H16O2S — CID 76938323

IUPAC2-but-2-enoxy-1-(2,5-dimethylthiophen-3-yl)ethanone
SMILESCC=CCOCC(=O)c1cc(C)sc1C
InChIInChI=1S/C12H16O2S/c1-4-5-6-14-8-12(13)11-7-9(2)15-10(11)3/h4-5,7H,6,8H2,1-3H3
InChIKeyXORXUUVTECLDJW-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.14
Rot. Bonds5

About 2-but-2-enoxy-1-(2,5-dimethylthiophen-3-yl)ethanone

2-but-2-enoxy-1-(2,5-dimethylthiophen-3-yl)ethanone (PubChem CID 76938323) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is 2-but-2-enoxy-1-(2,5-dimethylthiophen-3-yl)ethanone.

Molecular Properties

Compound Name2-but-2-enoxy-1-(2,5-dimethylthiophen-3-yl)ethanone
PubChem CID76938323
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name2-but-2-enoxy-1-(2,5-dimethylthiophen-3-yl)ethanone
SMILESCC=CCOCC(=O)c1cc(C)sc1C
InChIInChI=1S/C12H16O2S/c1-4-5-6-14-8-12(13)11-7-9(2)15-10(11)3/h4-5,7H,6,8H2,1-3H3
InChIKeyXORXUUVTECLDJW-UHFFFAOYSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.14
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'}

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Related Compounds

1-(2,5-dimethylthiophen-3-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 43799452
1-(2,5-dimethylthiophen-3-yl)-2-pent-4-enoxyethanone
CID 79113773
2-(2-butoxyethoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 43800187
2-but-2-enoxy-1-(2,5-difluorophenyl)ethanone
CID 76938295
2-(3,5-dimethylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 43612324
1-(2,5-dimethylthiophen-3-yl)-2-(2-phenoxyethoxy)ethanone
CID 43798594
2-(2-cyclobutylethoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 106203300
1-(2,5-dimethylthiophen-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206517
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 5-acetylthiophene-2-carboxylate
CID 18123266
1-(2,5-dimethylthiophen-3-yl)-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanylethanone
CID 15351461
2-(2,4-dimethylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 43612483
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-hydroxybenzoate
CID 8861754

Frequently Asked Questions

What is the IUPAC name of 2-but-2-enoxy-1-(2,5-dimethylthiophen-3-yl)ethanone?
The IUPAC name of 2-but-2-enoxy-1-(2,5-dimethylthiophen-3-yl)ethanone (CID 76938323) is 2-but-2-enoxy-1-(2,5-dimethylthiophen-3-yl)ethanone.
What is the SMILES notation for 2-but-2-enoxy-1-(2,5-dimethylthiophen-3-yl)ethanone?
The canonical SMILES for 2-but-2-enoxy-1-(2,5-dimethylthiophen-3-yl)ethanone is CC=CCOCC(=O)c1cc(C)sc1C.
What is the InChIKey of 2-but-2-enoxy-1-(2,5-dimethylthiophen-3-yl)ethanone?
The InChIKey is XORXUUVTECLDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-4-5-6-14-8-12(13)11-7-9(2)15-10(11)3/h4-5,7H,6,8H2,1-3H3.
What are the key properties of 2-but-2-enoxy-1-(2,5-dimethylthiophen-3-yl)ethanone?
2-but-2-enoxy-1-(2,5-dimethylthiophen-3-yl)ethanone has a molecular weight of 224.32 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-enoxy-1-(2,5-dimethylthiophen-3-yl)ethanone is sourced from PubChem (CID 76938323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).