(E)-3-thiophen-2-ylbut-2-enal

C8H8OS — CID 15948070

IUPAC(E)-3-thiophen-2-ylbut-2-enal
SMILESC/C(=C\C=O)c1cccs1
InChIInChI=1S/C8H8OS/c1-7(4-5-9)8-3-2-6-10-8/h2-6H,1H3/b7-4+
InChIKeyOJHKDVONDPDPFP-QPJJXVBHSA-N
MW152.22 g/mol
LogP2.35
Rot. Bonds2

About (E)-3-thiophen-2-ylbut-2-enal

(E)-3-thiophen-2-ylbut-2-enal (PubChem CID 15948070) has the molecular formula C8H8OS and a molecular weight of 152.22 g/mol. Its IUPAC name is (E)-3-thiophen-2-ylbut-2-enal.

Molecular Properties

Compound Name(E)-3-thiophen-2-ylbut-2-enal
PubChem CID15948070
Molecular FormulaC8H8OS
Molecular Weight152.22 g/mol
Exact Mass152.03
IUPAC Name(E)-3-thiophen-2-ylbut-2-enal
SMILESC/C(=C\C=O)c1cccs1
InChIInChI=1S/C8H8OS/c1-7(4-5-9)8-3-2-6-10-8/h2-6H,1H3/b7-4+
InChIKeyOJHKDVONDPDPFP-QPJJXVBHSA-N
XLogP2.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.22
LogP ≤ 52.35
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 (E)-3-thiophen-2-ylbut-2-enal?
The IUPAC name of (E)-3-thiophen-2-ylbut-2-enal (CID 15948070) is (E)-3-thiophen-2-ylbut-2-enal.
What is the SMILES notation for (E)-3-thiophen-2-ylbut-2-enal?
The canonical SMILES for (E)-3-thiophen-2-ylbut-2-enal is C/C(=C\C=O)c1cccs1.
What is the InChIKey of (E)-3-thiophen-2-ylbut-2-enal?
The InChIKey is OJHKDVONDPDPFP-QPJJXVBHSA-N. The full InChI is InChI=1S/C8H8OS/c1-7(4-5-9)8-3-2-6-10-8/h2-6H,1H3/b7-4+.
What are the key properties of (E)-3-thiophen-2-ylbut-2-enal?
(E)-3-thiophen-2-ylbut-2-enal has a molecular weight of 152.22 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-thiophen-2-ylbut-2-enal is sourced from PubChem (CID 15948070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).