5-benzylsulfanyl-4-hydroxy-2-phenethyl-2-phenyl-3H-pyran-6-one

C26H24O3S — CID 54689002

IUPAC5-benzylsulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
SMILESC1C(=C(C(=O)OC1(CCC2=CC=CC=C2)C3=CC=CC=C3)SCC4=CC=CC=C4)O
InChIInChI=1S/C26H24O3S/c27-23-18-26(22-14-8-3-9-15-22,17-16-20-10-4-1-5-11-20)29-25(28)24(23)30-19-21-12-6-2-7-13-21/h1-15,27H,16-19H2
InChIKeyKNTKFDXNGJKCGE-UHFFFAOYSA-N
MW416.50 g/mol
LogP5.90
Rot. Bonds7

About 5-benzylsulfanyl-4-hydroxy-2-phenethyl-2-phenyl-3H-pyran-6-one

5-benzylsulfanyl-4-hydroxy-2-phenethyl-2-phenyl-3H-pyran-6-one (PubChem CID 54689002) has the molecular formula C26H24O3S and a molecular weight of 416.50 g/mol. Its IUPAC name is 5-benzylsulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one.

Molecular Properties

Compound Name5-benzylsulfanyl-4-hydroxy-2-phenethyl-2-phenyl-3H-pyran-6-one
PubChem CID54689002
Molecular FormulaC26H24O3S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name5-benzylsulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
SMILESC1C(=C(C(=O)OC1(CCC2=CC=CC=C2)C3=CC=CC=C3)SCC4=CC=CC=C4)O
InChIInChI=1S/C26H24O3S/c27-23-18-26(22-14-8-3-9-15-22,17-16-20-10-4-1-5-11-20)29-25(28)24(23)30-19-21-12-6-2-7-13-21/h1-15,27H,16-19H2
InChIKeyKNTKFDXNGJKCGE-UHFFFAOYSA-N
XLogP5.90
TPSA71.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity597

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-6-phenyl-3-[phenyl(phenylsulfanyl)methyl]-2H-pyran-2-one
CID 54681217
3-[Benzylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenyl-pyran-2-one
CID 54681319
3-[Cyclohexylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenyl-pyran-2-one
CID 54689045
3-(benzylsulfanyl)-4-hydroxy-6-phenyl-2H-pyran-2-one
CID 54689059
5-(2-tert-butyl-5-methyl-phenyl)sulfanyl-4-hydroxy-2-phenethyl-2-phenyl-3H-pyran-6-one
CID 54682306
5-benzylsulfanyl-4-hydroxy-2-pentyl-2-phenyl-3H-pyran-6-one
CID 54684568
5-benzylsulfanyl-4-hydroxy-2-phenyl-2-propyl-3H-pyran-6-one
CID 54688985
4-hydroxy-2,2-diphenyl-5-phenylsulfanyl-3H-pyran-6-one
CID 54688986
5-benzylsulfanyl-2-butyl-4-hydroxy-2-phenyl-3H-pyran-6-one
CID 54688987
4-hydroxy-2-pentyl-5-phenethylsulfanyl-2-phenyl-3H-pyran-6-one
CID 54688988
5-benzylsulfanyl-2-hexyl-4-hydroxy-2-phenyl-3H-pyran-6-one
CID 54688989
2-hexyl-4-hydroxy-5-phenethylsulfanyl-2-phenyl-3H-pyran-6-one
CID 54688990

Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-4-hydroxy-2-phenethyl-2-phenyl-3H-pyran-6-one?
The IUPAC name of 5-benzylsulfanyl-4-hydroxy-2-phenethyl-2-phenyl-3H-pyran-6-one (CID 54689002) is 5-benzylsulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one.
What is the SMILES notation for 5-benzylsulfanyl-4-hydroxy-2-phenethyl-2-phenyl-3H-pyran-6-one?
The canonical SMILES for 5-benzylsulfanyl-4-hydroxy-2-phenethyl-2-phenyl-3H-pyran-6-one is C1C(=C(C(=O)OC1(CCC2=CC=CC=C2)C3=CC=CC=C3)SCC4=CC=CC=C4)O.
What is the InChIKey of 5-benzylsulfanyl-4-hydroxy-2-phenethyl-2-phenyl-3H-pyran-6-one?
The InChIKey is KNTKFDXNGJKCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O3S/c27-23-18-26(22-14-8-3-9-15-22,17-16-20-10-4-1-5-11-20)29-25(28)24(23)30-19-21-12-6-2-7-13-21/h1-15,27H,16-19H2.
What are the key properties of 5-benzylsulfanyl-4-hydroxy-2-phenethyl-2-phenyl-3H-pyran-6-one?
5-benzylsulfanyl-4-hydroxy-2-phenethyl-2-phenyl-3H-pyran-6-one has a molecular weight of 416.50 g/mol, XLogP of 5.90, 7 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-phenethyl-2-phenyl-3H-pyran-6-one is sourced from PubChem (CID 54689002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).