5-benzylsulfanyl-4-hydroxy-2-phenyl-2,3-dihydropyran-6-one

C18H16O3S — CID 54688983

IUPAC5-benzylsulfanyl-4-hydroxy-2-phenyl-2,3-dihydropyran-6-one
SMILESO=C1OC(c2ccccc2)CC(O)=C1SCc1ccccc1
InChIInChI=1S/C18H16O3S/c19-15-11-16(14-9-5-2-6-10-14)21-18(20)17(15)22-12-13-7-3-1-4-8-13/h1-10,16,19H,11-12H2
InChIKeyDJMVETQKQSTZLO-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.38
Rot. Bonds4

About 5-benzylsulfanyl-4-hydroxy-2-phenyl-2,3-dihydropyran-6-one

5-benzylsulfanyl-4-hydroxy-2-phenyl-2,3-dihydropyran-6-one (PubChem CID 54688983) has the molecular formula C18H16O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is 5-benzylsulfanyl-4-hydroxy-2-phenyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name5-benzylsulfanyl-4-hydroxy-2-phenyl-2,3-dihydropyran-6-one
PubChem CID54688983
Molecular FormulaC18H16O3S
Molecular Weight312.39 g/mol
Exact Mass312.08
IUPAC Name5-benzylsulfanyl-4-hydroxy-2-phenyl-2,3-dihydropyran-6-one
SMILESO=C1OC(c2ccccc2)CC(O)=C1SCc1ccccc1
InChIInChI=1S/C18H16O3S/c19-15-11-16(14-9-5-2-6-10-14)21-18(20)17(15)22-12-13-7-3-1-4-8-13/h1-10,16,19H,11-12H2
InChIKeyDJMVETQKQSTZLO-UHFFFAOYSA-N
XLogP4.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-benzylsulfanyl-4-hydroxy-2-phenyl-2,3-dihydropyran-6-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 5-benzylsulfanyl-4-hydroxy-2-phenyl-2,3-dihydropyran-6-one?
The IUPAC name of 5-benzylsulfanyl-4-hydroxy-2-phenyl-2,3-dihydropyran-6-one (CID 54688983) is 5-benzylsulfanyl-4-hydroxy-2-phenyl-2,3-dihydropyran-6-one.
What is the SMILES notation for 5-benzylsulfanyl-4-hydroxy-2-phenyl-2,3-dihydropyran-6-one?
The canonical SMILES for 5-benzylsulfanyl-4-hydroxy-2-phenyl-2,3-dihydropyran-6-one is O=C1OC(c2ccccc2)CC(O)=C1SCc1ccccc1.
What is the InChIKey of 5-benzylsulfanyl-4-hydroxy-2-phenyl-2,3-dihydropyran-6-one?
The InChIKey is DJMVETQKQSTZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3S/c19-15-11-16(14-9-5-2-6-10-14)21-18(20)17(15)22-12-13-7-3-1-4-8-13/h1-10,16,19H,11-12H2.
What are the key properties of 5-benzylsulfanyl-4-hydroxy-2-phenyl-2,3-dihydropyran-6-one?
5-benzylsulfanyl-4-hydroxy-2-phenyl-2,3-dihydropyran-6-one has a molecular weight of 312.39 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-4-hydroxy-2-phenyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 54688983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).