4-hydroxy-6-(4-hydroxyphenyl)-3-(2-phenylethylsulfanyl)pyran-2-one

C19H16O4S — CID 54681223

IUPAC4-hydroxy-6-(4-hydroxyphenyl)-3-(2-phenylethylsulfanyl)pyran-2-one
SMILESO=c1oc(-c2ccc(O)cc2)cc(O)c1SCCc1ccccc1
InChIInChI=1S/C19H16O4S/c20-15-8-6-14(7-9-15)17-12-16(21)18(19(22)23-17)24-11-10-13-4-2-1-3-5-13/h1-9,12,20-21H,10-11H2
InChIKeyNNMBWFBLHKMVSF-UHFFFAOYSA-N
MW340.40 g/mol
LogP4.05
Rot. Bonds5

About 4-hydroxy-6-(4-hydroxyphenyl)-3-(2-phenylethylsulfanyl)pyran-2-one

4-hydroxy-6-(4-hydroxyphenyl)-3-(2-phenylethylsulfanyl)pyran-2-one (PubChem CID 54681223) has the molecular formula C19H16O4S and a molecular weight of 340.40 g/mol. Its IUPAC name is 4-hydroxy-6-(4-hydroxyphenyl)-3-(2-phenylethylsulfanyl)pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-(4-hydroxyphenyl)-3-(2-phenylethylsulfanyl)pyran-2-one
PubChem CID54681223
Molecular FormulaC19H16O4S
Molecular Weight340.40 g/mol
Exact Mass340.08
IUPAC Name4-hydroxy-6-(4-hydroxyphenyl)-3-(2-phenylethylsulfanyl)pyran-2-one
SMILESO=c1oc(-c2ccc(O)cc2)cc(O)c1SCCc1ccccc1
InChIInChI=1S/C19H16O4S/c20-15-8-6-14(7-9-15)17-12-16(21)18(19(22)23-17)24-11-10-13-4-2-1-3-5-13/h1-9,12,20-21H,10-11H2
InChIKeyNNMBWFBLHKMVSF-UHFFFAOYSA-N
XLogP4.05
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 54.05
H-Bond Donors ≤ 52
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
4-hydroxy-6-phenyl-3-[(2-phenylethyl)sulfanyl]-2H-pyran-2-one
CID 54681207
3-(benzylsulfanyl)-4-hydroxy-6-phenyl-2H-pyran-2-one
CID 54689059
2-(3-hydroxyphenyl)ethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 122193252
Rubrolide E
CID 11587235
4-Hydroxy-3-(2-isopropyl-phenylsulfanyl)-6-(4-methoxy-phenyl)-pyran-2-one
CID 54681226
3-(Benzylthio)-4-hydroxy-6-(4-hydroxyphenyl)pyran-2-one
CID 54681234
3-(Benzylthio)-4-hydroxy-6-(3-methoxyphenyl)pyran-2-one
CID 54681369
3-(Benzylthio)-4-hydroxy-6-(3,5-dimethyl-4-hydroxyphenyl)pyran-2-one
CID 54681477
3-Benzylsulfanyl-4-hydroxy-6-(4-methoxy-3-methyl-phenyl)pyran-2-one
CID 54681498
4-Hydroxy-6-(4-hydroxy-phenyl)-3-(2-isopropyl-phenylsulfanyl)-pyran-2-one
CID 54718682
4,6-Bis(4-hydroxyphenyl)-3-phenylpyran-2-one
CID 44187915

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(4-hydroxyphenyl)-3-(2-phenylethylsulfanyl)pyran-2-one?
The IUPAC name of 4-hydroxy-6-(4-hydroxyphenyl)-3-(2-phenylethylsulfanyl)pyran-2-one (CID 54681223) is 4-hydroxy-6-(4-hydroxyphenyl)-3-(2-phenylethylsulfanyl)pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-(4-hydroxyphenyl)-3-(2-phenylethylsulfanyl)pyran-2-one?
The canonical SMILES for 4-hydroxy-6-(4-hydroxyphenyl)-3-(2-phenylethylsulfanyl)pyran-2-one is O=c1oc(-c2ccc(O)cc2)cc(O)c1SCCc1ccccc1.
What is the InChIKey of 4-hydroxy-6-(4-hydroxyphenyl)-3-(2-phenylethylsulfanyl)pyran-2-one?
The InChIKey is NNMBWFBLHKMVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4S/c20-15-8-6-14(7-9-15)17-12-16(21)18(19(22)23-17)24-11-10-13-4-2-1-3-5-13/h1-9,12,20-21H,10-11H2.
What are the key properties of 4-hydroxy-6-(4-hydroxyphenyl)-3-(2-phenylethylsulfanyl)pyran-2-one?
4-hydroxy-6-(4-hydroxyphenyl)-3-(2-phenylethylsulfanyl)pyran-2-one has a molecular weight of 340.40 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(4-hydroxyphenyl)-3-(2-phenylethylsulfanyl)pyran-2-one is sourced from PubChem (CID 54681223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).