(E)-4-(5-chlorothiophen-2-yl)but-3-en-2-one

C8H7ClOS — CID 14723794

IUPAC(E)-4-(5-chlorothiophen-2-yl)but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(Cl)s1
InChIInChI=1S/C8H7ClOS/c1-6(10)2-3-7-4-5-8(9)11-7/h2-5H,1H3/b3-2+
InChIKeyIWSQHXMASYQHGS-NSCUHMNNSA-N
MW186.66 g/mol
LogP3.00
Rot. Bonds2

About (E)-4-(5-chlorothiophen-2-yl)but-3-en-2-one

(E)-4-(5-chlorothiophen-2-yl)but-3-en-2-one (PubChem CID 14723794) has the molecular formula C8H7ClOS and a molecular weight of 186.66 g/mol. Its IUPAC name is (E)-4-(5-chlorothiophen-2-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(5-chlorothiophen-2-yl)but-3-en-2-one
PubChem CID14723794
Molecular FormulaC8H7ClOS
Molecular Weight186.66 g/mol
Exact Mass185.99
IUPAC Name(E)-4-(5-chlorothiophen-2-yl)but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(Cl)s1
InChIInChI=1S/C8H7ClOS/c1-6(10)2-3-7-4-5-8(9)11-7/h2-5H,1H3/b3-2+
InChIKeyIWSQHXMASYQHGS-NSCUHMNNSA-N
XLogP3.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.66
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-(5-chlorothiophen-2-yl)but-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-(5-chlorothiophen-2-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(5-chlorothiophen-2-yl)but-3-en-2-one (CID 14723794) is (E)-4-(5-chlorothiophen-2-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(5-chlorothiophen-2-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(5-chlorothiophen-2-yl)but-3-en-2-one is CC(=O)/C=C/c1ccc(Cl)s1.
What is the InChIKey of (E)-4-(5-chlorothiophen-2-yl)but-3-en-2-one?
The InChIKey is IWSQHXMASYQHGS-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H7ClOS/c1-6(10)2-3-7-4-5-8(9)11-7/h2-5H,1H3/b3-2+.
What are the key properties of (E)-4-(5-chlorothiophen-2-yl)but-3-en-2-one?
(E)-4-(5-chlorothiophen-2-yl)but-3-en-2-one has a molecular weight of 186.66 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-chlorothiophen-2-yl)but-3-en-2-one is sourced from PubChem (CID 14723794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).