(2E)-2-(thiophen-3-ylmethylidene)butanal

C9H10OS — CID 124511780

IUPAC(2E)-2-(thiophen-3-ylmethylidene)butanal
SMILESCC/C(C=O)=C\c1ccsc1
InChIInChI=1S/C9H10OS/c1-2-8(6-10)5-9-3-4-11-7-9/h3-7H,2H2,1H3/b8-5+
InChIKeyPXFUNUAAGVHVOT-VMPITWQZSA-N
MW166.25 g/mol
LogP2.74
Rot. Bonds3

About (2E)-2-(thiophen-3-ylmethylidene)butanal

(2E)-2-(thiophen-3-ylmethylidene)butanal (PubChem CID 124511780) has the molecular formula C9H10OS and a molecular weight of 166.25 g/mol. Its IUPAC name is (2E)-2-(thiophen-3-ylmethylidene)butanal.

Molecular Properties

Compound Name(2E)-2-(thiophen-3-ylmethylidene)butanal
PubChem CID124511780
Molecular FormulaC9H10OS
Molecular Weight166.25 g/mol
Exact Mass166.05
IUPAC Name(2E)-2-(thiophen-3-ylmethylidene)butanal
SMILESCC/C(C=O)=C\c1ccsc1
InChIInChI=1S/C9H10OS/c1-2-8(6-10)5-9-3-4-11-7-9/h3-7H,2H2,1H3/b8-5+
InChIKeyPXFUNUAAGVHVOT-VMPITWQZSA-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 (2E)-2-(thiophen-3-ylmethylidene)butanal?
The IUPAC name of (2E)-2-(thiophen-3-ylmethylidene)butanal (CID 124511780) is (2E)-2-(thiophen-3-ylmethylidene)butanal.
What is the SMILES notation for (2E)-2-(thiophen-3-ylmethylidene)butanal?
The canonical SMILES for (2E)-2-(thiophen-3-ylmethylidene)butanal is CC/C(C=O)=C\c1ccsc1.
What is the InChIKey of (2E)-2-(thiophen-3-ylmethylidene)butanal?
The InChIKey is PXFUNUAAGVHVOT-VMPITWQZSA-N. The full InChI is InChI=1S/C9H10OS/c1-2-8(6-10)5-9-3-4-11-7-9/h3-7H,2H2,1H3/b8-5+.
What are the key properties of (2E)-2-(thiophen-3-ylmethylidene)butanal?
(2E)-2-(thiophen-3-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 (2E)-2-(thiophen-3-ylmethylidene)butanal is sourced from PubChem (CID 124511780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).