5-benzylsulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one

C25H22O4S — CID 54689010

IUPAC5-benzylsulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one
SMILESO=C1OC(COc2ccccc2)(c2ccccc2)CC(O)=C1SCc1ccccc1
InChIInChI=1S/C25H22O4S/c26-22-16-25(20-12-6-2-7-13-20,18-28-21-14-8-3-9-15-21)29-24(27)23(22)30-17-19-10-4-1-5-11-19/h1-15,26H,16-18H2
InChIKeyDXJOLJKAZMNKNK-UHFFFAOYSA-N
MW418.51 g/mol
LogP5.61
Rot. Bonds7

About 5-benzylsulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one

5-benzylsulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one (PubChem CID 54689010) has the molecular formula C25H22O4S and a molecular weight of 418.51 g/mol. Its IUPAC name is 5-benzylsulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one.

Molecular Properties

Compound Name5-benzylsulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one
PubChem CID54689010
Molecular FormulaC25H22O4S
Molecular Weight418.51 g/mol
Exact Mass418.12
IUPAC Name5-benzylsulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one
SMILESO=C1OC(COc2ccccc2)(c2ccccc2)CC(O)=C1SCc1ccccc1
InChIInChI=1S/C25H22O4S/c26-22-16-25(20-12-6-2-7-13-20,18-28-21-14-8-3-9-15-21)29-24(27)23(22)30-17-19-10-4-1-5-11-19/h1-15,26H,16-18H2
InChIKeyDXJOLJKAZMNKNK-UHFFFAOYSA-N
XLogP5.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-{4-hydroxy-2-oxo-3-[(2-phenylethyl)sulfanyl]-2H-pyran-6-yl}phenoxy)acetic acid
CID 54681177
5-benzylsulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one
CID 54688999
4-hydroxy-5-phenethylsulfanyl-2,2-diphenyl-3H-pyran-6-one
CID 54689000
5-benzylsulfanyl-4-hydroxy-2-phenethyl-2-phenyl-3H-pyran-6-one
CID 54689002
4-hydroxy-2-phenethyl-5-phenethylsulfanyl-2-phenyl-3H-pyran-6-one
CID 54689003
4-hydroxy-3-[(2-phenoxyethyl)sulfanyl]-2H-chromen-2-one
CID 54686609
3-(Benzylthio)-4-hydroxy-6-(3-methoxyphenyl)pyran-2-one
CID 54681369
4-hydroxy-2-(naphthalen-2-yloxymethyl)-2-phenyl-5-phenylsulfanyl-3H-pyran-6-one
CID 76307941
4-hydroxy-2-(naphthalen-1-yloxymethyl)-2-phenyl-5-phenylsulfanyl-3H-pyran-6-one
CID 76333275
4-hydroxy-5-(o-tolylsulfanyl)-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one
CID 54718231
5-(2-ethylphenyl)sulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one
CID 54718232
5-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one
CID 54718233

Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one?
The IUPAC name of 5-benzylsulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one (CID 54689010) is 5-benzylsulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one.
What is the SMILES notation for 5-benzylsulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one?
The canonical SMILES for 5-benzylsulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one is O=C1OC(COc2ccccc2)(c2ccccc2)CC(O)=C1SCc1ccccc1.
What is the InChIKey of 5-benzylsulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one?
The InChIKey is DXJOLJKAZMNKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O4S/c26-22-16-25(20-12-6-2-7-13-20,18-28-21-14-8-3-9-15-21)29-24(27)23(22)30-17-19-10-4-1-5-11-19/h1-15,26H,16-18H2.
What are the key properties of 5-benzylsulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one?
5-benzylsulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one has a molecular weight of 418.51 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one is sourced from PubChem (CID 54689010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).