(E)-4-thiophen-2-ylbut-3-en-2-one

C8H8OS — CID 735949

IUPAC(E)-4-thiophen-2-ylbut-3-en-2-one
SMILESCC(=O)/C=C/c1cccs1
InChIInChI=1S/C8H8OS/c1-7(9)4-5-8-3-2-6-10-8/h2-6H,1H3/b5-4+
InChIKeyCIMALVIHZVKKPE-SNAWJCMRSA-N
MW152.22 g/mol
LogP2.35
Rot. Bonds2

About (E)-4-thiophen-2-ylbut-3-en-2-one

(E)-4-thiophen-2-ylbut-3-en-2-one (PubChem CID 735949) has the molecular formula C8H8OS and a molecular weight of 152.22 g/mol. Its IUPAC name is (E)-4-thiophen-2-ylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-thiophen-2-ylbut-3-en-2-one
PubChem CID735949
Molecular FormulaC8H8OS
Molecular Weight152.22 g/mol
Exact Mass152.03
IUPAC Name(E)-4-thiophen-2-ylbut-3-en-2-one
SMILESCC(=O)/C=C/c1cccs1
InChIInChI=1S/C8H8OS/c1-7(9)4-5-8-3-2-6-10-8/h2-6H,1H3/b5-4+
InChIKeyCIMALVIHZVKKPE-SNAWJCMRSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-thiophen-2-ylbut-3-en-2-one?
The IUPAC name of (E)-4-thiophen-2-ylbut-3-en-2-one (CID 735949) is (E)-4-thiophen-2-ylbut-3-en-2-one.
What is the SMILES notation for (E)-4-thiophen-2-ylbut-3-en-2-one?
The canonical SMILES for (E)-4-thiophen-2-ylbut-3-en-2-one is CC(=O)/C=C/c1cccs1.
What is the InChIKey of (E)-4-thiophen-2-ylbut-3-en-2-one?
The InChIKey is CIMALVIHZVKKPE-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H8OS/c1-7(9)4-5-8-3-2-6-10-8/h2-6H,1H3/b5-4+.
What are the key properties of (E)-4-thiophen-2-ylbut-3-en-2-one?
(E)-4-thiophen-2-ylbut-3-en-2-one 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)-4-thiophen-2-ylbut-3-en-2-one is sourced from PubChem (CID 735949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).