2-chlorothiophen-3-one

C4H3ClOS — CID 89128659

IUPAC2-chlorothiophen-3-one
SMILESO=C1C=CSC1Cl
InChIInChI=1S/C4H3ClOS/c5-4-3(6)1-2-7-4/h1-2,4H
InChIKeyCVGSKDHIZACEFV-UHFFFAOYSA-N
MW134.59 g/mol
LogP1.38
Rot. Bonds

About 2-chlorothiophen-3-one

2-chlorothiophen-3-one (PubChem CID 89128659) has the molecular formula C4H3ClOS and a molecular weight of 134.59 g/mol. Its IUPAC name is 2-chlorothiophen-3-one.

Molecular Properties

Compound Name2-chlorothiophen-3-one
PubChem CID89128659
Molecular FormulaC4H3ClOS
Molecular Weight134.59 g/mol
Exact Mass133.96
IUPAC Name2-chlorothiophen-3-one
SMILESO=C1C=CSC1Cl
InChIInChI=1S/C4H3ClOS/c5-4-3(6)1-2-7-4/h1-2,4H
InChIKeyCVGSKDHIZACEFV-UHFFFAOYSA-N
XLogP1.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.59
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chlorothiophen-3-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 2-chlorothiophen-3-one?
The IUPAC name of 2-chlorothiophen-3-one (CID 89128659) is 2-chlorothiophen-3-one.
What is the SMILES notation for 2-chlorothiophen-3-one?
The canonical SMILES for 2-chlorothiophen-3-one is O=C1C=CSC1Cl.
What is the InChIKey of 2-chlorothiophen-3-one?
The InChIKey is CVGSKDHIZACEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3ClOS/c5-4-3(6)1-2-7-4/h1-2,4H.
What are the key properties of 2-chlorothiophen-3-one?
2-chlorothiophen-3-one has a molecular weight of 134.59 g/mol, XLogP of 1.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorothiophen-3-one is sourced from PubChem (CID 89128659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).