3-[benzylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenylpyran-2-one

C25H20O3S — CID 54681319

IUPAC3-[benzylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenylpyran-2-one
SMILESO=c1oc(-c2ccccc2)cc(O)c1C(SCc1ccccc1)c1ccccc1
InChIInChI=1S/C25H20O3S/c26-21-16-22(19-12-6-2-7-13-19)28-25(27)23(21)24(20-14-8-3-9-15-20)29-17-18-10-4-1-5-11-18/h1-16,24,26H,17H2
InChIKeyQSFOQTCPGNVRSL-UHFFFAOYSA-N
MW400.50 g/mol
LogP6.04
Rot. Bonds6

About 3-[benzylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenylpyran-2-one

3-[benzylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenylpyran-2-one (PubChem CID 54681319) has the molecular formula C25H20O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 3-[benzylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenylpyran-2-one.

Molecular Properties

Compound Name3-[benzylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenylpyran-2-one
PubChem CID54681319
Molecular FormulaC25H20O3S
Molecular Weight400.50 g/mol
Exact Mass400.11
IUPAC Name3-[benzylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenylpyran-2-one
SMILESO=c1oc(-c2ccccc2)cc(O)c1C(SCc1ccccc1)c1ccccc1
InChIInChI=1S/C25H20O3S/c26-21-16-22(19-12-6-2-7-13-19)28-25(27)23(21)24(20-14-8-3-9-15-20)29-17-18-10-4-1-5-11-18/h1-16,24,26H,17H2
InChIKeyQSFOQTCPGNVRSL-UHFFFAOYSA-N
XLogP6.04
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[benzylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenylpyran-2-one?
The IUPAC name of 3-[benzylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenylpyran-2-one (CID 54681319) is 3-[benzylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenylpyran-2-one.
What is the SMILES notation for 3-[benzylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenylpyran-2-one?
The canonical SMILES for 3-[benzylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenylpyran-2-one is O=c1oc(-c2ccccc2)cc(O)c1C(SCc1ccccc1)c1ccccc1.
What is the InChIKey of 3-[benzylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenylpyran-2-one?
The InChIKey is QSFOQTCPGNVRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O3S/c26-21-16-22(19-12-6-2-7-13-19)28-25(27)23(21)24(20-14-8-3-9-15-20)29-17-18-10-4-1-5-11-18/h1-16,24,26H,17H2.
What are the key properties of 3-[benzylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenylpyran-2-one?
3-[benzylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenylpyran-2-one has a molecular weight of 400.50 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenylpyran-2-one is sourced from PubChem (CID 54681319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).