4-thiophen-2-yl-3-(thiophen-2-ylmethyl)but-2-enal

C13H12OS2 — CID 174942230

IUPAC4-thiophen-2-yl-3-(thiophen-2-ylmethyl)but-2-enal
SMILESO=CC=C(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C13H12OS2/c14-6-5-11(9-12-3-1-7-15-12)10-13-4-2-8-16-13/h1-8H,9-10H2
InChIKeyKPWDBRBLYNQRLL-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.72
Rot. Bonds5

About 4-thiophen-2-yl-3-(thiophen-2-ylmethyl)but-2-enal

4-thiophen-2-yl-3-(thiophen-2-ylmethyl)but-2-enal (PubChem CID 174942230) has the molecular formula C13H12OS2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 4-thiophen-2-yl-3-(thiophen-2-ylmethyl)but-2-enal.

Molecular Properties

Compound Name4-thiophen-2-yl-3-(thiophen-2-ylmethyl)but-2-enal
PubChem CID174942230
Molecular FormulaC13H12OS2
Molecular Weight248.37 g/mol
Exact Mass248.03
IUPAC Name4-thiophen-2-yl-3-(thiophen-2-ylmethyl)but-2-enal
SMILESO=CC=C(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C13H12OS2/c14-6-5-11(9-12-3-1-7-15-12)10-13-4-2-8-16-13/h1-8H,9-10H2
InChIKeyKPWDBRBLYNQRLL-UHFFFAOYSA-N
XLogP3.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-thiophen-2-yl-3-(thiophen-2-ylmethyl)but-2-enal?
The IUPAC name of 4-thiophen-2-yl-3-(thiophen-2-ylmethyl)but-2-enal (CID 174942230) is 4-thiophen-2-yl-3-(thiophen-2-ylmethyl)but-2-enal.
What is the SMILES notation for 4-thiophen-2-yl-3-(thiophen-2-ylmethyl)but-2-enal?
The canonical SMILES for 4-thiophen-2-yl-3-(thiophen-2-ylmethyl)but-2-enal is O=CC=C(Cc1cccs1)Cc1cccs1.
What is the InChIKey of 4-thiophen-2-yl-3-(thiophen-2-ylmethyl)but-2-enal?
The InChIKey is KPWDBRBLYNQRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12OS2/c14-6-5-11(9-12-3-1-7-15-12)10-13-4-2-8-16-13/h1-8H,9-10H2.
What are the key properties of 4-thiophen-2-yl-3-(thiophen-2-ylmethyl)but-2-enal?
4-thiophen-2-yl-3-(thiophen-2-ylmethyl)but-2-enal has a molecular weight of 248.37 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiophen-2-yl-3-(thiophen-2-ylmethyl)but-2-enal is sourced from PubChem (CID 174942230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).