3-benzylsulfanyl-6-(3-chlorophenyl)-4-hydroxypyran-2-one

C18H13ClO3S — CID 54681222

IUPAC3-benzylsulfanyl-6-(3-chlorophenyl)-4-hydroxypyran-2-one
SMILESO=c1oc(-c2cccc(Cl)c2)cc(O)c1SCc1ccccc1
InChIInChI=1S/C18H13ClO3S/c19-14-8-4-7-13(9-14)16-10-15(20)17(18(21)22-16)23-11-12-5-2-1-3-6-12/h1-10,20H,11H2
InChIKeyZSQPLRHRRVIWRR-UHFFFAOYSA-N
MW344.82 g/mol
LogP4.96
Rot. Bonds4

About 3-benzylsulfanyl-6-(3-chlorophenyl)-4-hydroxypyran-2-one

3-benzylsulfanyl-6-(3-chlorophenyl)-4-hydroxypyran-2-one (PubChem CID 54681222) has the molecular formula C18H13ClO3S and a molecular weight of 344.82 g/mol. Its IUPAC name is 3-benzylsulfanyl-6-(3-chlorophenyl)-4-hydroxypyran-2-one.

Molecular Properties

Compound Name3-benzylsulfanyl-6-(3-chlorophenyl)-4-hydroxypyran-2-one
PubChem CID54681222
Molecular FormulaC18H13ClO3S
Molecular Weight344.82 g/mol
Exact Mass344.03
IUPAC Name3-benzylsulfanyl-6-(3-chlorophenyl)-4-hydroxypyran-2-one
SMILESO=c1oc(-c2cccc(Cl)c2)cc(O)c1SCc1ccccc1
InChIInChI=1S/C18H13ClO3S/c19-14-8-4-7-13(9-14)16-10-15(20)17(18(21)22-16)23-11-12-5-2-1-3-6-12/h1-10,20H,11H2
InChIKeyZSQPLRHRRVIWRR-UHFFFAOYSA-N
XLogP4.96
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-benzylsulfanyl-6-(3-chlorophenyl)-4-hydroxypyran-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 3-benzylsulfanyl-6-(3-chlorophenyl)-4-hydroxypyran-2-one?
The IUPAC name of 3-benzylsulfanyl-6-(3-chlorophenyl)-4-hydroxypyran-2-one (CID 54681222) is 3-benzylsulfanyl-6-(3-chlorophenyl)-4-hydroxypyran-2-one.
What is the SMILES notation for 3-benzylsulfanyl-6-(3-chlorophenyl)-4-hydroxypyran-2-one?
The canonical SMILES for 3-benzylsulfanyl-6-(3-chlorophenyl)-4-hydroxypyran-2-one is O=c1oc(-c2cccc(Cl)c2)cc(O)c1SCc1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-6-(3-chlorophenyl)-4-hydroxypyran-2-one?
The InChIKey is ZSQPLRHRRVIWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClO3S/c19-14-8-4-7-13(9-14)16-10-15(20)17(18(21)22-16)23-11-12-5-2-1-3-6-12/h1-10,20H,11H2.
What are the key properties of 3-benzylsulfanyl-6-(3-chlorophenyl)-4-hydroxypyran-2-one?
3-benzylsulfanyl-6-(3-chlorophenyl)-4-hydroxypyran-2-one has a molecular weight of 344.82 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-6-(3-chlorophenyl)-4-hydroxypyran-2-one is sourced from PubChem (CID 54681222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).