(E)-2-thiophen-2-ylbut-2-enedial

C8H6O2S — CID 12654453

IUPAC(E)-2-thiophen-2-ylbut-2-enedial
SMILESO=C/C=C(\C=O)c1cccs1
InChIInChI=1S/C8H6O2S/c9-4-3-7(6-10)8-2-1-5-11-8/h1-6H/b7-3+
InChIKeyUQIANSCYWDHHAK-XVNBXDOJSA-N
MW166.20 g/mol
LogP1.53
Rot. Bonds3

About (E)-2-thiophen-2-ylbut-2-enedial

(E)-2-thiophen-2-ylbut-2-enedial (PubChem CID 12654453) has the molecular formula C8H6O2S and a molecular weight of 166.20 g/mol. Its IUPAC name is (E)-2-thiophen-2-ylbut-2-enedial.

Molecular Properties

Compound Name(E)-2-thiophen-2-ylbut-2-enedial
PubChem CID12654453
Molecular FormulaC8H6O2S
Molecular Weight166.20 g/mol
Exact Mass166.01
IUPAC Name(E)-2-thiophen-2-ylbut-2-enedial
SMILESO=C/C=C(\C=O)c1cccs1
InChIInChI=1S/C8H6O2S/c9-4-3-7(6-10)8-2-1-5-11-8/h1-6H/b7-3+
InChIKeyUQIANSCYWDHHAK-XVNBXDOJSA-N
XLogP1.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 51.53
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-hydroxy-2-thiophen-2-ylprop-2-enal
CID 119093865
(E)-3-chloro-3-thiophen-2-ylprop-2-enal
CID 79002205
(Z)-3-thiophen-2-ylbut-2-enal
CID 87836087
4-oxo-3-thiophen-2-ylpent-2-enal
CID 174361029
2-oxo-2-thiophen-2-ylacetaldehyde
CID 5272214
formyl thiophene-2-carboxylate
CID 22645353
azane;formyl thiophene-2-carboxylate
CID 174676100
3-chloro-2-phenyl-3-thiophen-2-ylprop-2-enal
CID 142762455
2-[chloro(thiophen-2-yl)methylidene]butanal
CID 53423304
N-formylthiophene-2-carboxamide
CID 2771336
2-[(2Z,4E)-hexa-2,4-dien-3-yl]thiophene
CID 170081340
formic acid;thiophene-2-carboxamide
CID 118356394

Frequently Asked Questions

What is the IUPAC name of (E)-2-thiophen-2-ylbut-2-enedial?
The IUPAC name of (E)-2-thiophen-2-ylbut-2-enedial (CID 12654453) is (E)-2-thiophen-2-ylbut-2-enedial.
What is the SMILES notation for (E)-2-thiophen-2-ylbut-2-enedial?
The canonical SMILES for (E)-2-thiophen-2-ylbut-2-enedial is O=C/C=C(\C=O)c1cccs1.
What is the InChIKey of (E)-2-thiophen-2-ylbut-2-enedial?
The InChIKey is UQIANSCYWDHHAK-XVNBXDOJSA-N. The full InChI is InChI=1S/C8H6O2S/c9-4-3-7(6-10)8-2-1-5-11-8/h1-6H/b7-3+.
What are the key properties of (E)-2-thiophen-2-ylbut-2-enedial?
(E)-2-thiophen-2-ylbut-2-enedial has a molecular weight of 166.20 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-thiophen-2-ylbut-2-enedial is sourced from PubChem (CID 12654453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).