3-(chloromethyl)-1-thiophen-3-ylbut-3-en-1-one

C9H9ClOS — CID 10081525

IUPAC3-(chloromethyl)-1-thiophen-3-ylbut-3-en-1-one
SMILESC=C(CCl)CC(=O)c1ccsc1
InChIInChI=1S/C9H9ClOS/c1-7(5-10)4-9(11)8-2-3-12-6-8/h2-3,6H,1,4-5H2
InChIKeySPQBEFPEHPOFOK-UHFFFAOYSA-N
MW200.69 g/mol
LogP3.12
Rot. Bonds4

About 3-(chloromethyl)-1-thiophen-3-ylbut-3-en-1-one

3-(chloromethyl)-1-thiophen-3-ylbut-3-en-1-one (PubChem CID 10081525) has the molecular formula C9H9ClOS and a molecular weight of 200.69 g/mol. Its IUPAC name is 3-(chloromethyl)-1-thiophen-3-ylbut-3-en-1-one.

Molecular Properties

Compound Name3-(chloromethyl)-1-thiophen-3-ylbut-3-en-1-one
PubChem CID10081525
Molecular FormulaC9H9ClOS
Molecular Weight200.69 g/mol
Exact Mass200.01
IUPAC Name3-(chloromethyl)-1-thiophen-3-ylbut-3-en-1-one
SMILESC=C(CCl)CC(=O)c1ccsc1
InChIInChI=1S/C9H9ClOS/c1-7(5-10)4-9(11)8-2-3-12-6-8/h2-3,6H,1,4-5H2
InChIKeySPQBEFPEHPOFOK-UHFFFAOYSA-N
XLogP3.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.69
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(chloromethyl)-1-thiophen-3-ylbut-3-en-1-one with MolForge

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

Launch Full Analysis

Related Compounds

N-[2-(thiophene-3-carbonylamino)ethyl]thiophene-3-carboxamide
CID 101004058
1-thiophen-3-ylbut-3-yn-1-one
CID 62234411
2-(2-oxo-2-thiophen-3-ylethyl)propanedioic acid
CID 6611424
2-methyl-1-thiophen-3-ylprop-2-en-1-one
CID 69300570
1-(1-methylpyrazol-3-yl)-3-thiophen-3-ylpropane-1,3-dione
CID 103119295
N-[[4-(chloromethyl)phenyl]methyl]thiophene-3-carboxamide
CID 107233527
N-(3-chloro-2,2-dimethylpropyl)thiophene-3-carboxamide
CID 115364717
2-(5-chlorothiophen-3-yl)-1-thiophen-3-ylethanone
CID 131107772
2-methyl-4-oxo-4-thiophen-3-ylbutanoic acid
CID 20529994
3-but-1-en-2-ylthiophene
CID 91086928
2-hydroxy-2-methyl-1-thiophen-3-ylbutan-1-one
CID 103446763
N-[1-(chloromethyl)cyclopentyl]thiophene-3-carboxamide
CID 114300617

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1-thiophen-3-ylbut-3-en-1-one?
The IUPAC name of 3-(chloromethyl)-1-thiophen-3-ylbut-3-en-1-one (CID 10081525) is 3-(chloromethyl)-1-thiophen-3-ylbut-3-en-1-one.
What is the SMILES notation for 3-(chloromethyl)-1-thiophen-3-ylbut-3-en-1-one?
The canonical SMILES for 3-(chloromethyl)-1-thiophen-3-ylbut-3-en-1-one is C=C(CCl)CC(=O)c1ccsc1.
What is the InChIKey of 3-(chloromethyl)-1-thiophen-3-ylbut-3-en-1-one?
The InChIKey is SPQBEFPEHPOFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClOS/c1-7(5-10)4-9(11)8-2-3-12-6-8/h2-3,6H,1,4-5H2.
What are the key properties of 3-(chloromethyl)-1-thiophen-3-ylbut-3-en-1-one?
3-(chloromethyl)-1-thiophen-3-ylbut-3-en-1-one has a molecular weight of 200.69 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-thiophen-3-ylbut-3-en-1-one is sourced from PubChem (CID 10081525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).