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

C26H24O4S — CID 54718232

IUPAC5-(2-ethylphenyl)sulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one
SMILESCCc1ccccc1SC1=C(O)CC(COc2ccccc2)(c2ccccc2)OC1=O
InChIInChI=1S/C26H24O4S/c1-2-19-11-9-10-16-23(19)31-24-22(27)17-26(30-25(24)28,20-12-5-3-6-13-20)18-29-21-14-7-4-8-15-21/h3-16,27H,2,17-18H2,1H3
InChIKeyUVGHQFJETXIIGB-UHFFFAOYSA-N
MW432.54 g/mol
LogP6.03
Rot. Bonds7

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

5-(2-ethylphenyl)sulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one (PubChem CID 54718232) has the molecular formula C26H24O4S and a molecular weight of 432.54 g/mol. Its IUPAC name is 5-(2-ethylphenyl)sulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one.

Molecular Properties

Compound Name5-(2-ethylphenyl)sulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one
PubChem CID54718232
Molecular FormulaC26H24O4S
Molecular Weight432.54 g/mol
Exact Mass432.14
IUPAC Name5-(2-ethylphenyl)sulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one
SMILESCCc1ccccc1SC1=C(O)CC(COc2ccccc2)(c2ccccc2)OC1=O
InChIInChI=1S/C26H24O4S/c1-2-19-11-9-10-16-23(19)31-24-22(27)17-26(30-25(24)28,20-12-5-3-6-13-20)18-29-21-14-7-4-8-15-21/h3-16,27H,2,17-18H2,1H3
InChIKeyUVGHQFJETXIIGB-UHFFFAOYSA-N
XLogP6.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.54
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylphenyl)sulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one?
The IUPAC name of 5-(2-ethylphenyl)sulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one (CID 54718232) is 5-(2-ethylphenyl)sulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one.
What is the SMILES notation for 5-(2-ethylphenyl)sulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one?
The canonical SMILES for 5-(2-ethylphenyl)sulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one is CCc1ccccc1SC1=C(O)CC(COc2ccccc2)(c2ccccc2)OC1=O.
What is the InChIKey of 5-(2-ethylphenyl)sulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one?
The InChIKey is UVGHQFJETXIIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O4S/c1-2-19-11-9-10-16-23(19)31-24-22(27)17-26(30-25(24)28,20-12-5-3-6-13-20)18-29-21-14-7-4-8-15-21/h3-16,27H,2,17-18H2,1H3.
What are the key properties of 5-(2-ethylphenyl)sulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one?
5-(2-ethylphenyl)sulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one has a molecular weight of 432.54 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylphenyl)sulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one is sourced from PubChem (CID 54718232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).