2-(thiophen-2-ylmethylidene)butanal

C9H10OS — CID 79001686

IUPAC2-(thiophen-2-ylmethylidene)butanal
SMILESCCC(C=O)=Cc1cccs1
InChIInChI=1S/C9H10OS/c1-2-8(7-10)6-9-4-3-5-11-9/h3-7H,2H2,1H3
InChIKeyGWUMHJGBWYPBIB-UHFFFAOYSA-N
MW166.25 g/mol
LogP2.74
Rot. Bonds3

About 2-(thiophen-2-ylmethylidene)butanal

2-(thiophen-2-ylmethylidene)butanal (PubChem CID 79001686) has the molecular formula C9H10OS and a molecular weight of 166.25 g/mol. Its IUPAC name is 2-(thiophen-2-ylmethylidene)butanal.

Molecular Properties

Compound Name2-(thiophen-2-ylmethylidene)butanal
PubChem CID79001686
Molecular FormulaC9H10OS
Molecular Weight166.25 g/mol
Exact Mass166.05
IUPAC Name2-(thiophen-2-ylmethylidene)butanal
SMILESCCC(C=O)=Cc1cccs1
InChIInChI=1S/C9H10OS/c1-2-8(7-10)6-9-4-3-5-11-9/h3-7H,2H2,1H3
InChIKeyGWUMHJGBWYPBIB-UHFFFAOYSA-N
XLogP2.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 52.74
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(thiophen-2-ylmethylidene)butanal?
The IUPAC name of 2-(thiophen-2-ylmethylidene)butanal (CID 79001686) is 2-(thiophen-2-ylmethylidene)butanal.
What is the SMILES notation for 2-(thiophen-2-ylmethylidene)butanal?
The canonical SMILES for 2-(thiophen-2-ylmethylidene)butanal is CCC(C=O)=Cc1cccs1.
What is the InChIKey of 2-(thiophen-2-ylmethylidene)butanal?
The InChIKey is GWUMHJGBWYPBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10OS/c1-2-8(7-10)6-9-4-3-5-11-9/h3-7H,2H2,1H3.
What are the key properties of 2-(thiophen-2-ylmethylidene)butanal?
2-(thiophen-2-ylmethylidene)butanal has a molecular weight of 166.25 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiophen-2-ylmethylidene)butanal is sourced from PubChem (CID 79001686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).