4-oxo-3-thiophen-2-ylpent-2-enal

C9H8O2S — CID 174361029

IUPAC4-oxo-3-thiophen-2-ylpent-2-enal
SMILESCC(=O)C(=CC=O)c1cccs1
InChIInChI=1S/C9H8O2S/c1-7(11)8(4-5-10)9-3-2-6-12-9/h2-6H,1H3
InChIKeyVOVREQHQCZXWQG-UHFFFAOYSA-N
MW180.23 g/mol
LogP1.92
Rot. Bonds3

About 4-oxo-3-thiophen-2-ylpent-2-enal

4-oxo-3-thiophen-2-ylpent-2-enal (PubChem CID 174361029) has the molecular formula C9H8O2S and a molecular weight of 180.23 g/mol. Its IUPAC name is 4-oxo-3-thiophen-2-ylpent-2-enal.

Molecular Properties

Compound Name4-oxo-3-thiophen-2-ylpent-2-enal
PubChem CID174361029
Molecular FormulaC9H8O2S
Molecular Weight180.23 g/mol
Exact Mass180.02
IUPAC Name4-oxo-3-thiophen-2-ylpent-2-enal
SMILESCC(=O)C(=CC=O)c1cccs1
InChIInChI=1S/C9H8O2S/c1-7(11)8(4-5-10)9-3-2-6-12-9/h2-6H,1H3
InChIKeyVOVREQHQCZXWQG-UHFFFAOYSA-N
XLogP1.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-thiophen-2-ylbut-2-enal
CID 87836087
(E)-3-chloro-3-thiophen-2-ylprop-2-enal
CID 79002205
(E)-2-thiophen-2-ylbut-2-enedial
CID 12654453
3-acetyl-1-thiophen-2-ylpent-2-ene-1,4-dione
CID 178078508
2-oxo-2-thiophen-2-ylacetaldehyde
CID 5272214
formyl thiophene-2-carboxylate
CID 22645353
azane;formyl thiophene-2-carboxylate
CID 174676100
2,2-dimethyl-5-thiophen-2-ylhex-4-en-3-one
CID 71404653
formic acid;thiophene-2-carboxamide
CID 118356394
N-formylthiophene-2-carboxamide
CID 2771336
2,3-dimethyl-1-thiophen-2-ylbut-2-en-1-one
CID 131801030
(Z)-3-amino-1-thiophen-2-ylbut-2-en-1-one
CID 59145780

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-thiophen-2-ylpent-2-enal?
The IUPAC name of 4-oxo-3-thiophen-2-ylpent-2-enal (CID 174361029) is 4-oxo-3-thiophen-2-ylpent-2-enal.
What is the SMILES notation for 4-oxo-3-thiophen-2-ylpent-2-enal?
The canonical SMILES for 4-oxo-3-thiophen-2-ylpent-2-enal is CC(=O)C(=CC=O)c1cccs1.
What is the InChIKey of 4-oxo-3-thiophen-2-ylpent-2-enal?
The InChIKey is VOVREQHQCZXWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2S/c1-7(11)8(4-5-10)9-3-2-6-12-9/h2-6H,1H3.
What are the key properties of 4-oxo-3-thiophen-2-ylpent-2-enal?
4-oxo-3-thiophen-2-ylpent-2-enal has a molecular weight of 180.23 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-thiophen-2-ylpent-2-enal is sourced from PubChem (CID 174361029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).