(E)-5-thiophen-2-ylpent-2-en-4-ynal

C9H6OS — CID 14434944

IUPAC(E)-5-thiophen-2-ylpent-2-en-4-ynal
SMILESO=C/C=C/C#Cc1cccs1
InChIInChI=1S/C9H6OS/c10-7-3-1-2-5-9-6-4-8-11-9/h1,3-4,6-8H/b3-1+
InChIKeyMRZXBSPQNSHGCI-HNQUOIGGSA-N
MW162.21 g/mol
LogP1.85
Rot. Bonds1

About (E)-5-thiophen-2-ylpent-2-en-4-ynal

(E)-5-thiophen-2-ylpent-2-en-4-ynal (PubChem CID 14434944) has the molecular formula C9H6OS and a molecular weight of 162.21 g/mol. Its IUPAC name is (E)-5-thiophen-2-ylpent-2-en-4-ynal.

Molecular Properties

Compound Name(E)-5-thiophen-2-ylpent-2-en-4-ynal
PubChem CID14434944
Molecular FormulaC9H6OS
Molecular Weight162.21 g/mol
Exact Mass162.01
IUPAC Name(E)-5-thiophen-2-ylpent-2-en-4-ynal
SMILESO=C/C=C/C#Cc1cccs1
InChIInChI=1S/C9H6OS/c10-7-3-1-2-5-9-6-4-8-11-9/h1,3-4,6-8H/b3-1+
InChIKeyMRZXBSPQNSHGCI-HNQUOIGGSA-N
XLogP1.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-thiophen-2-ylpent-2-en-4-ynal?
The IUPAC name of (E)-5-thiophen-2-ylpent-2-en-4-ynal (CID 14434944) is (E)-5-thiophen-2-ylpent-2-en-4-ynal.
What is the SMILES notation for (E)-5-thiophen-2-ylpent-2-en-4-ynal?
The canonical SMILES for (E)-5-thiophen-2-ylpent-2-en-4-ynal is O=C/C=C/C#Cc1cccs1.
What is the InChIKey of (E)-5-thiophen-2-ylpent-2-en-4-ynal?
The InChIKey is MRZXBSPQNSHGCI-HNQUOIGGSA-N. The full InChI is InChI=1S/C9H6OS/c10-7-3-1-2-5-9-6-4-8-11-9/h1,3-4,6-8H/b3-1+.
What are the key properties of (E)-5-thiophen-2-ylpent-2-en-4-ynal?
(E)-5-thiophen-2-ylpent-2-en-4-ynal has a molecular weight of 162.21 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-thiophen-2-ylpent-2-en-4-ynal is sourced from PubChem (CID 14434944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).