(E)-5-(5-but-3-en-1-ynylthiophen-2-yl)pent-2-en-4-ynal

C13H8OS — CID 101415941

IUPAC(E)-5-(5-but-3-en-1-ynylthiophen-2-yl)pent-2-en-4-ynal
SMILESC=CC#Cc1ccc(C#C/C=C/C=O)s1
InChIInChI=1S/C13H8OS/c1-2-3-7-12-9-10-13(15-12)8-5-4-6-11-14/h2,4,6,9-11H,1H2/b6-4+
InChIKeyFTPBGNZLXXGRQB-GQCTYLIASA-N
MW212.27 g/mol
LogP2.39
Rot. Bonds1

About (E)-5-(5-but-3-en-1-ynylthiophen-2-yl)pent-2-en-4-ynal

(E)-5-(5-but-3-en-1-ynylthiophen-2-yl)pent-2-en-4-ynal (PubChem CID 101415941) has the molecular formula C13H8OS and a molecular weight of 212.27 g/mol. Its IUPAC name is (E)-5-(5-but-3-en-1-ynylthiophen-2-yl)pent-2-en-4-ynal.

Molecular Properties

Compound Name(E)-5-(5-but-3-en-1-ynylthiophen-2-yl)pent-2-en-4-ynal
PubChem CID101415941
Molecular FormulaC13H8OS
Molecular Weight212.27 g/mol
Exact Mass212.03
IUPAC Name(E)-5-(5-but-3-en-1-ynylthiophen-2-yl)pent-2-en-4-ynal
SMILESC=CC#Cc1ccc(C#C/C=C/C=O)s1
InChIInChI=1S/C13H8OS/c1-2-3-7-12-9-10-13(15-12)8-5-4-6-11-14/h2,4,6,9-11H,1H2/b6-4+
InChIKeyFTPBGNZLXXGRQB-GQCTYLIASA-N
XLogP2.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 52.39
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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Related Compounds

3-(2-Thienyl)acrylaldehyde
CID 5462881
5-(Prop-1-yn-1-yl)thiophene-2-carbaldehyde
CID 10931604
(E)-5-thiophen-2-ylpent-2-en-4-ynal
CID 14434944
Methyl 3-(5-methylthiophen-2-yl)prop-2-ynoate
CID 54431105
5-(5-But-3-en-1-ynylthiophen-2-yl)penta-2,4-diyn-1-ol
CID 14262758
3-(5-Hex-5-en-1,3-diynylthiophen-2-yl)prop-2-yn-1-ol
CID 14777887
5-(Thiophen-2-yl)pent-2-en-4-ynal
CID 71382431
(4Z,6E)-9-thiophen-2-ylnona-4,6-dien-8-yn-3-one
CID 101416675
5-(5-But-3-en-1-ynylthiophen-2-yl)pent-2-en-4-ynal
CID 162865918
(2E)-3-(Thiophen-2-YL)prop-2-enal
CID 84631
e-2-Methyl-3-(2-thienyl)-propenal
CID 10855658
2-Propynal, 3-(2-thienyl)-
CID 5321944

Frequently Asked Questions

What is the IUPAC name of (E)-5-(5-but-3-en-1-ynylthiophen-2-yl)pent-2-en-4-ynal?
The IUPAC name of (E)-5-(5-but-3-en-1-ynylthiophen-2-yl)pent-2-en-4-ynal (CID 101415941) is (E)-5-(5-but-3-en-1-ynylthiophen-2-yl)pent-2-en-4-ynal.
What is the SMILES notation for (E)-5-(5-but-3-en-1-ynylthiophen-2-yl)pent-2-en-4-ynal?
The canonical SMILES for (E)-5-(5-but-3-en-1-ynylthiophen-2-yl)pent-2-en-4-ynal is C=CC#Cc1ccc(C#C/C=C/C=O)s1.
What is the InChIKey of (E)-5-(5-but-3-en-1-ynylthiophen-2-yl)pent-2-en-4-ynal?
The InChIKey is FTPBGNZLXXGRQB-GQCTYLIASA-N. The full InChI is InChI=1S/C13H8OS/c1-2-3-7-12-9-10-13(15-12)8-5-4-6-11-14/h2,4,6,9-11H,1H2/b6-4+.
What are the key properties of (E)-5-(5-but-3-en-1-ynylthiophen-2-yl)pent-2-en-4-ynal?
(E)-5-(5-but-3-en-1-ynylthiophen-2-yl)pent-2-en-4-ynal has a molecular weight of 212.27 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(5-but-3-en-1-ynylthiophen-2-yl)pent-2-en-4-ynal is sourced from PubChem (CID 101415941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).