4-acetyl-3-hydroxy-2H-thiophen-5-one

C6H6O3S — CID 135829666

IUPAC4-acetyl-3-hydroxy-2H-thiophen-5-one
SMILESCC(=O)C1=C(O)CSC1=O
InChIInChI=1S/C6H6O3S/c1-3(7)5-4(8)2-10-6(5)9/h8H,2H2,1H3
InChIKeyDCSFFWNSNMDVRY-UHFFFAOYSA-N
MW158.18 g/mol
LogP0.66
Rot. Bonds1

About 4-acetyl-3-hydroxy-2H-thiophen-5-one

4-acetyl-3-hydroxy-2H-thiophen-5-one (PubChem CID 135829666) has the molecular formula C6H6O3S and a molecular weight of 158.18 g/mol. Its IUPAC name is 4-acetyl-3-hydroxy-2H-thiophen-5-one.

Molecular Properties

Compound Name4-acetyl-3-hydroxy-2H-thiophen-5-one
PubChem CID135829666
Molecular FormulaC6H6O3S
Molecular Weight158.18 g/mol
Exact Mass158.00
IUPAC Name4-acetyl-3-hydroxy-2H-thiophen-5-one
SMILESCC(=O)C1=C(O)CSC1=O
InChIInChI=1S/C6H6O3S/c1-3(7)5-4(8)2-10-6(5)9/h8H,2H2,1H3
InChIKeyDCSFFWNSNMDVRY-UHFFFAOYSA-N
XLogP0.66
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 4-acetyl-3-hydroxy-2H-thiophen-5-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 4-acetyl-3-hydroxy-2H-thiophen-5-one?
The IUPAC name of 4-acetyl-3-hydroxy-2H-thiophen-5-one (CID 135829666) is 4-acetyl-3-hydroxy-2H-thiophen-5-one.
What is the SMILES notation for 4-acetyl-3-hydroxy-2H-thiophen-5-one?
The canonical SMILES for 4-acetyl-3-hydroxy-2H-thiophen-5-one is CC(=O)C1=C(O)CSC1=O.
What is the InChIKey of 4-acetyl-3-hydroxy-2H-thiophen-5-one?
The InChIKey is DCSFFWNSNMDVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3S/c1-3(7)5-4(8)2-10-6(5)9/h8H,2H2,1H3.
What are the key properties of 4-acetyl-3-hydroxy-2H-thiophen-5-one?
4-acetyl-3-hydroxy-2H-thiophen-5-one has a molecular weight of 158.18 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-hydroxy-2H-thiophen-5-one is sourced from PubChem (CID 135829666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).