3-ethoxy-1-thiophen-3-ylprop-2-en-1-one

C9H10O2S — CID 76951467

IUPAC3-ethoxy-1-thiophen-3-ylprop-2-en-1-one
SMILESCCOC=CC(=O)c1ccsc1
InChIInChI=1S/C9H10O2S/c1-2-11-5-3-9(10)8-4-6-12-7-8/h3-7H,2H2,1H3
InChIKeyQDZPIAMUHSXYLI-UHFFFAOYSA-N
MW182.24 g/mol
LogP2.48
Rot. Bonds4

About 3-ethoxy-1-thiophen-3-ylprop-2-en-1-one

3-ethoxy-1-thiophen-3-ylprop-2-en-1-one (PubChem CID 76951467) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is 3-ethoxy-1-thiophen-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-ethoxy-1-thiophen-3-ylprop-2-en-1-one
PubChem CID76951467
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name3-ethoxy-1-thiophen-3-ylprop-2-en-1-one
SMILESCCOC=CC(=O)c1ccsc1
InChIInChI=1S/C9H10O2S/c1-2-11-5-3-9(10)8-4-6-12-7-8/h3-7H,2H2,1H3
InChIKeyQDZPIAMUHSXYLI-UHFFFAOYSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(ethylamino)-1-thiophen-3-ylprop-2-en-1-one
CID 23591192
(E)-1-(4-bromophenyl)-3-ethoxyprop-2-en-1-one
CID 63708627
ethyl 2-thiophen-3-ylprop-2-enoate
CID 89199275
(E)-3-ethoxy-1-thiophen-2-ylprop-2-en-1-one
CID 15669497
1-(3-bromophenyl)-3-ethoxyprop-2-en-1-one
CID 76951500
3-ethoxy-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 76951280
3-(dimethylamino)-1-thiophen-3-ylbut-2-en-1-one
CID 2764349
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethoxyprop-2-en-1-one
CID 55227045
ethyl 2-oxo-4-thiophen-3-ylbut-3-enoate
CID 53411531
3-ethoxy-1-(2-methylphenyl)prop-2-en-1-one
CID 76951491
2-bromo-1-thiophen-3-ylbutan-1-one
CID 59598618
(2S)-2-amino-1-thiophen-3-ylbutan-1-one
CID 165468117

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-thiophen-3-ylprop-2-en-1-one?
The IUPAC name of 3-ethoxy-1-thiophen-3-ylprop-2-en-1-one (CID 76951467) is 3-ethoxy-1-thiophen-3-ylprop-2-en-1-one.
What is the SMILES notation for 3-ethoxy-1-thiophen-3-ylprop-2-en-1-one?
The canonical SMILES for 3-ethoxy-1-thiophen-3-ylprop-2-en-1-one is CCOC=CC(=O)c1ccsc1.
What is the InChIKey of 3-ethoxy-1-thiophen-3-ylprop-2-en-1-one?
The InChIKey is QDZPIAMUHSXYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c1-2-11-5-3-9(10)8-4-6-12-7-8/h3-7H,2H2,1H3.
What are the key properties of 3-ethoxy-1-thiophen-3-ylprop-2-en-1-one?
3-ethoxy-1-thiophen-3-ylprop-2-en-1-one has a molecular weight of 182.24 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-thiophen-3-ylprop-2-en-1-one is sourced from PubChem (CID 76951467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).