4-hydroxy-3,5-dimethyl-5-[(E)-3-phenylprop-2-enyl]thiophen-2-one

C15H16O2S — CID 135411029

IUPAC4-hydroxy-3,5-dimethyl-5-[(E)-3-phenylprop-2-enyl]thiophen-2-one
SMILESCC1=C(O)C(C)(C/C=C/c2ccccc2)SC1=O
InChIInChI=1S/C15H16O2S/c1-11-13(16)15(2,18-14(11)17)10-6-9-12-7-4-3-5-8-12/h3-9,16H,10H2,1-2H3/b9-6+
InChIKeyOWQQXCKJMXANBM-RMKNXTFCSA-N
MW260.36 g/mol
LogP3.95
Rot. Bonds3

About 4-hydroxy-3,5-dimethyl-5-[(E)-3-phenylprop-2-enyl]thiophen-2-one

4-hydroxy-3,5-dimethyl-5-[(E)-3-phenylprop-2-enyl]thiophen-2-one (PubChem CID 135411029) has the molecular formula C15H16O2S and a molecular weight of 260.36 g/mol. Its IUPAC name is 4-hydroxy-3,5-dimethyl-5-[(E)-3-phenylprop-2-enyl]thiophen-2-one.

Molecular Properties

Compound Name4-hydroxy-3,5-dimethyl-5-[(E)-3-phenylprop-2-enyl]thiophen-2-one
PubChem CID135411029
Molecular FormulaC15H16O2S
Molecular Weight260.36 g/mol
Exact Mass260.09
IUPAC Name4-hydroxy-3,5-dimethyl-5-[(E)-3-phenylprop-2-enyl]thiophen-2-one
SMILESCC1=C(O)C(C)(C/C=C/c2ccccc2)SC1=O
InChIInChI=1S/C15H16O2S/c1-11-13(16)15(2,18-14(11)17)10-6-9-12-7-4-3-5-8-12/h3-9,16H,10H2,1-2H3/b9-6+
InChIKeyOWQQXCKJMXANBM-RMKNXTFCSA-N
XLogP3.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-hydroxy-3,5-dimethyl-5-[(E)-3-phenylprop-2-enyl]thiophen-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 4-hydroxy-3,5-dimethyl-5-[(E)-3-phenylprop-2-enyl]thiophen-2-one?
The IUPAC name of 4-hydroxy-3,5-dimethyl-5-[(E)-3-phenylprop-2-enyl]thiophen-2-one (CID 135411029) is 4-hydroxy-3,5-dimethyl-5-[(E)-3-phenylprop-2-enyl]thiophen-2-one.
What is the SMILES notation for 4-hydroxy-3,5-dimethyl-5-[(E)-3-phenylprop-2-enyl]thiophen-2-one?
The canonical SMILES for 4-hydroxy-3,5-dimethyl-5-[(E)-3-phenylprop-2-enyl]thiophen-2-one is CC1=C(O)C(C)(C/C=C/c2ccccc2)SC1=O.
What is the InChIKey of 4-hydroxy-3,5-dimethyl-5-[(E)-3-phenylprop-2-enyl]thiophen-2-one?
The InChIKey is OWQQXCKJMXANBM-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H16O2S/c1-11-13(16)15(2,18-14(11)17)10-6-9-12-7-4-3-5-8-12/h3-9,16H,10H2,1-2H3/b9-6+.
What are the key properties of 4-hydroxy-3,5-dimethyl-5-[(E)-3-phenylprop-2-enyl]thiophen-2-one?
4-hydroxy-3,5-dimethyl-5-[(E)-3-phenylprop-2-enyl]thiophen-2-one has a molecular weight of 260.36 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,5-dimethyl-5-[(E)-3-phenylprop-2-enyl]thiophen-2-one is sourced from PubChem (CID 135411029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).