4-hydroxy-5-phenethylsulfanyl-2,2-diphenyl-3H-pyran-6-one

C25H22O3S — CID 54689000

IUPAC4-hydroxy-2,2-diphenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one
SMILESC1C(=C(C(=O)OC1(C2=CC=CC=C2)C3=CC=CC=C3)SCCC4=CC=CC=C4)O
InChIInChI=1S/C25H22O3S/c26-22-18-25(20-12-6-2-7-13-20,21-14-8-3-9-15-21)28-24(27)23(22)29-17-16-19-10-4-1-5-11-19/h1-15,26H,16-18H2
InChIKeyVUAHMYDBJUZKRX-UHFFFAOYSA-N
MW402.50 g/mol
LogP5.70
Rot. Bonds6

About 4-hydroxy-5-phenethylsulfanyl-2,2-diphenyl-3H-pyran-6-one

4-hydroxy-5-phenethylsulfanyl-2,2-diphenyl-3H-pyran-6-one (PubChem CID 54689000) has the molecular formula C25H22O3S and a molecular weight of 402.50 g/mol. Its IUPAC name is 4-hydroxy-2,2-diphenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one.

Molecular Properties

Compound Name4-hydroxy-5-phenethylsulfanyl-2,2-diphenyl-3H-pyran-6-one
PubChem CID54689000
Molecular FormulaC25H22O3S
Molecular Weight402.50 g/mol
Exact Mass402.13
IUPAC Name4-hydroxy-2,2-diphenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one
SMILESC1C(=C(C(=O)OC1(C2=CC=CC=C2)C3=CC=CC=C3)SCCC4=CC=CC=C4)O
InChIInChI=1S/C25H22O3S/c26-22-18-25(20-12-6-2-7-13-20,21-14-8-3-9-15-21)28-24(27)23(22)29-17-16-19-10-4-1-5-11-19/h1-15,26H,16-18H2
InChIKeyVUAHMYDBJUZKRX-UHFFFAOYSA-N
XLogP5.70
TPSA71.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity563

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.50
LogP ≤ 55.70
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 4-hydroxy-5-phenethylsulfanyl-2,2-diphenyl-3H-pyran-6-one?
The IUPAC name of 4-hydroxy-5-phenethylsulfanyl-2,2-diphenyl-3H-pyran-6-one (CID 54689000) is 4-hydroxy-2,2-diphenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one.
What is the SMILES notation for 4-hydroxy-5-phenethylsulfanyl-2,2-diphenyl-3H-pyran-6-one?
The canonical SMILES for 4-hydroxy-5-phenethylsulfanyl-2,2-diphenyl-3H-pyran-6-one is C1C(=C(C(=O)OC1(C2=CC=CC=C2)C3=CC=CC=C3)SCCC4=CC=CC=C4)O.
What is the InChIKey of 4-hydroxy-5-phenethylsulfanyl-2,2-diphenyl-3H-pyran-6-one?
The InChIKey is VUAHMYDBJUZKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O3S/c26-22-18-25(20-12-6-2-7-13-20,21-14-8-3-9-15-21)28-24(27)23(22)29-17-16-19-10-4-1-5-11-19/h1-15,26H,16-18H2.
What are the key properties of 4-hydroxy-5-phenethylsulfanyl-2,2-diphenyl-3H-pyran-6-one?
4-hydroxy-5-phenethylsulfanyl-2,2-diphenyl-3H-pyran-6-one has a molecular weight of 402.50 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-phenethylsulfanyl-2,2-diphenyl-3H-pyran-6-one is sourced from PubChem (CID 54689000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).