3-thiophen-2-ylprop-2-ynal

C7H4OS — CID 5321944

IUPAC3-thiophen-2-ylprop-2-ynal
SMILESO=CC#Cc1cccs1
InChIInChI=1S/C7H4OS/c8-5-1-3-7-4-2-6-9-7/h2,4-6H
InChIKeyUAYNIWKGZIESFI-UHFFFAOYSA-N
MW136.17 g/mol
LogP1.30
Rot. Bonds

About 3-thiophen-2-ylprop-2-ynal

3-thiophen-2-ylprop-2-ynal (PubChem CID 5321944) has the molecular formula C7H4OS and a molecular weight of 136.17 g/mol. Its IUPAC name is 3-thiophen-2-ylprop-2-ynal.

Molecular Properties

Compound Name3-thiophen-2-ylprop-2-ynal
PubChem CID5321944
Molecular FormulaC7H4OS
Molecular Weight136.17 g/mol
Exact Mass136.00
IUPAC Name3-thiophen-2-ylprop-2-ynal
SMILESO=CC#Cc1cccs1
InChIInChI=1S/C7H4OS/c8-5-1-3-7-4-2-6-9-7/h2,4-6H
InChIKeyUAYNIWKGZIESFI-UHFFFAOYSA-N
XLogP1.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.17
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-thiophen-2-ylprop-2-ynal?
The IUPAC name of 3-thiophen-2-ylprop-2-ynal (CID 5321944) is 3-thiophen-2-ylprop-2-ynal.
What is the SMILES notation for 3-thiophen-2-ylprop-2-ynal?
The canonical SMILES for 3-thiophen-2-ylprop-2-ynal is O=CC#Cc1cccs1.
What is the InChIKey of 3-thiophen-2-ylprop-2-ynal?
The InChIKey is UAYNIWKGZIESFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4OS/c8-5-1-3-7-4-2-6-9-7/h2,4-6H.
What are the key properties of 3-thiophen-2-ylprop-2-ynal?
3-thiophen-2-ylprop-2-ynal has a molecular weight of 136.17 g/mol, XLogP of 1.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-2-ylprop-2-ynal is sourced from PubChem (CID 5321944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).