7-thiophen-3-ylhepta-2,4,6-trienal

C11H10OS — CID 54276401

IUPAC7-thiophen-3-ylhepta-2,4,6-trienal
SMILESO=CC=CC=CC=Cc1ccsc1
InChIInChI=1S/C11H10OS/c12-8-5-3-1-2-4-6-11-7-9-13-10-11/h1-10H
InChIKeyRNSMGZXTBBCNAJ-UHFFFAOYSA-N
MW190.27 g/mol
LogP3.07
Rot. Bonds4

About 7-thiophen-3-ylhepta-2,4,6-trienal

7-thiophen-3-ylhepta-2,4,6-trienal (PubChem CID 54276401) has the molecular formula C11H10OS and a molecular weight of 190.27 g/mol. Its IUPAC name is 7-thiophen-3-ylhepta-2,4,6-trienal.

Molecular Properties

Compound Name7-thiophen-3-ylhepta-2,4,6-trienal
PubChem CID54276401
Molecular FormulaC11H10OS
Molecular Weight190.27 g/mol
Exact Mass190.05
IUPAC Name7-thiophen-3-ylhepta-2,4,6-trienal
SMILESO=CC=CC=CC=Cc1ccsc1
InChIInChI=1S/C11H10OS/c12-8-5-3-1-2-4-6-11-7-9-13-10-11/h1-10H
InChIKeyRNSMGZXTBBCNAJ-UHFFFAOYSA-N
XLogP3.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 53.07
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-thiophen-3-ylhepta-2,4,6-trienal?
The IUPAC name of 7-thiophen-3-ylhepta-2,4,6-trienal (CID 54276401) is 7-thiophen-3-ylhepta-2,4,6-trienal.
What is the SMILES notation for 7-thiophen-3-ylhepta-2,4,6-trienal?
The canonical SMILES for 7-thiophen-3-ylhepta-2,4,6-trienal is O=CC=CC=CC=Cc1ccsc1.
What is the InChIKey of 7-thiophen-3-ylhepta-2,4,6-trienal?
The InChIKey is RNSMGZXTBBCNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10OS/c12-8-5-3-1-2-4-6-11-7-9-13-10-11/h1-10H.
What are the key properties of 7-thiophen-3-ylhepta-2,4,6-trienal?
7-thiophen-3-ylhepta-2,4,6-trienal has a molecular weight of 190.27 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-thiophen-3-ylhepta-2,4,6-trienal is sourced from PubChem (CID 54276401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).