2-(thiophen-2-ylmethylidene)propanedial

C8H6O2S — CID 4119665

IUPAC2-(thiophen-2-ylmethylidene)propanedial
SMILESO=CC(C=O)=Cc1cccs1
InChIInChI=1S/C8H6O2S/c9-5-7(6-10)4-8-2-1-3-11-8/h1-6H
InChIKeyDAPOGKYMYCBCBW-UHFFFAOYSA-N
MW166.20 g/mol
LogP1.53
Rot. Bonds3

About 2-(thiophen-2-ylmethylidene)propanedial

2-(thiophen-2-ylmethylidene)propanedial (PubChem CID 4119665) has the molecular formula C8H6O2S and a molecular weight of 166.20 g/mol. Its IUPAC name is 2-(thiophen-2-ylmethylidene)propanedial.

Molecular Properties

Compound Name2-(thiophen-2-ylmethylidene)propanedial
PubChem CID4119665
Molecular FormulaC8H6O2S
Molecular Weight166.20 g/mol
Exact Mass166.01
IUPAC Name2-(thiophen-2-ylmethylidene)propanedial
SMILESO=CC(C=O)=Cc1cccs1
InChIInChI=1S/C8H6O2S/c9-5-7(6-10)4-8-2-1-3-11-8/h1-6H
InChIKeyDAPOGKYMYCBCBW-UHFFFAOYSA-N
XLogP1.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(thiophen-2-ylmethylidene)propanedial?
The IUPAC name of 2-(thiophen-2-ylmethylidene)propanedial (CID 4119665) is 2-(thiophen-2-ylmethylidene)propanedial.
What is the SMILES notation for 2-(thiophen-2-ylmethylidene)propanedial?
The canonical SMILES for 2-(thiophen-2-ylmethylidene)propanedial is O=CC(C=O)=Cc1cccs1.
What is the InChIKey of 2-(thiophen-2-ylmethylidene)propanedial?
The InChIKey is DAPOGKYMYCBCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O2S/c9-5-7(6-10)4-8-2-1-3-11-8/h1-6H.
What are the key properties of 2-(thiophen-2-ylmethylidene)propanedial?
2-(thiophen-2-ylmethylidene)propanedial has a molecular weight of 166.20 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiophen-2-ylmethylidene)propanedial is sourced from PubChem (CID 4119665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).