6-(3-chlorophenyl)-4-hydroxy-3-(4-phenylbutylsulfanyl)pyran-2-one

C21H19ClO3S — CID 54681276

IUPAC6-(3-chlorophenyl)-4-hydroxy-3-(4-phenylbutylsulfanyl)pyran-2-one
SMILESO=c1oc(-c2cccc(Cl)c2)cc(O)c1SCCCCc1ccccc1
InChIInChI=1S/C21H19ClO3S/c22-17-11-6-10-16(13-17)19-14-18(23)20(21(24)25-19)26-12-5-4-9-15-7-2-1-3-8-15/h1-3,6-8,10-11,13-14,23H,4-5,9,12H2
InChIKeyAWRMBBAPWAFROS-UHFFFAOYSA-N
MW386.90 g/mol
LogP5.78
Rot. Bonds7

About 6-(3-chlorophenyl)-4-hydroxy-3-(4-phenylbutylsulfanyl)pyran-2-one

6-(3-chlorophenyl)-4-hydroxy-3-(4-phenylbutylsulfanyl)pyran-2-one (PubChem CID 54681276) has the molecular formula C21H19ClO3S and a molecular weight of 386.90 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-4-hydroxy-3-(4-phenylbutylsulfanyl)pyran-2-one.

Molecular Properties

Compound Name6-(3-chlorophenyl)-4-hydroxy-3-(4-phenylbutylsulfanyl)pyran-2-one
PubChem CID54681276
Molecular FormulaC21H19ClO3S
Molecular Weight386.90 g/mol
Exact Mass386.07
IUPAC Name6-(3-chlorophenyl)-4-hydroxy-3-(4-phenylbutylsulfanyl)pyran-2-one
SMILESO=c1oc(-c2cccc(Cl)c2)cc(O)c1SCCCCc1ccccc1
InChIInChI=1S/C21H19ClO3S/c22-17-11-6-10-16(13-17)19-14-18(23)20(21(24)25-19)26-12-5-4-9-15-7-2-1-3-8-15/h1-3,6-8,10-11,13-14,23H,4-5,9,12H2
InChIKeyAWRMBBAPWAFROS-UHFFFAOYSA-N
XLogP5.78
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.90
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(3-chlorophenyl)-4-hydroxy-3-(4-phenylbutylsulfanyl)pyran-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 6-(3-chlorophenyl)-4-hydroxy-3-(4-phenylbutylsulfanyl)pyran-2-one?
The IUPAC name of 6-(3-chlorophenyl)-4-hydroxy-3-(4-phenylbutylsulfanyl)pyran-2-one (CID 54681276) is 6-(3-chlorophenyl)-4-hydroxy-3-(4-phenylbutylsulfanyl)pyran-2-one.
What is the SMILES notation for 6-(3-chlorophenyl)-4-hydroxy-3-(4-phenylbutylsulfanyl)pyran-2-one?
The canonical SMILES for 6-(3-chlorophenyl)-4-hydroxy-3-(4-phenylbutylsulfanyl)pyran-2-one is O=c1oc(-c2cccc(Cl)c2)cc(O)c1SCCCCc1ccccc1.
What is the InChIKey of 6-(3-chlorophenyl)-4-hydroxy-3-(4-phenylbutylsulfanyl)pyran-2-one?
The InChIKey is AWRMBBAPWAFROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClO3S/c22-17-11-6-10-16(13-17)19-14-18(23)20(21(24)25-19)26-12-5-4-9-15-7-2-1-3-8-15/h1-3,6-8,10-11,13-14,23H,4-5,9,12H2.
What are the key properties of 6-(3-chlorophenyl)-4-hydroxy-3-(4-phenylbutylsulfanyl)pyran-2-one?
6-(3-chlorophenyl)-4-hydroxy-3-(4-phenylbutylsulfanyl)pyran-2-one has a molecular weight of 386.90 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-4-hydroxy-3-(4-phenylbutylsulfanyl)pyran-2-one is sourced from PubChem (CID 54681276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).