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

C21H20O3S — CID 70071089

IUPAC4-hydroxy-6-(2-phenylethyl)-3-(2-phenylethylsulfanyl)pyran-2-one
SMILESO=c1oc(CCc2ccccc2)cc(O)c1SCCc1ccccc1
InChIInChI=1S/C21H20O3S/c22-19-15-18(12-11-16-7-3-1-4-8-16)24-21(23)20(19)25-14-13-17-9-5-2-6-10-17/h1-10,15,22H,11-14H2
InChIKeyRVTYTDBLYQMGTJ-UHFFFAOYSA-N
MW352.45 g/mol
LogP4.47
Rot. Bonds7

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

4-hydroxy-6-(2-phenylethyl)-3-(2-phenylethylsulfanyl)pyran-2-one (PubChem CID 70071089) has the molecular formula C21H20O3S and a molecular weight of 352.45 g/mol. Its IUPAC name is 4-hydroxy-6-(2-phenylethyl)-3-(2-phenylethylsulfanyl)pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-(2-phenylethyl)-3-(2-phenylethylsulfanyl)pyran-2-one
PubChem CID70071089
Molecular FormulaC21H20O3S
Molecular Weight352.45 g/mol
Exact Mass352.11
IUPAC Name4-hydroxy-6-(2-phenylethyl)-3-(2-phenylethylsulfanyl)pyran-2-one
SMILESO=c1oc(CCc2ccccc2)cc(O)c1SCCc1ccccc1
InChIInChI=1S/C21H20O3S/c22-19-15-18(12-11-16-7-3-1-4-8-16)24-21(23)20(19)25-14-13-17-9-5-2-6-10-17/h1-10,15,22H,11-14H2
InChIKeyRVTYTDBLYQMGTJ-UHFFFAOYSA-N
XLogP4.47
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-Cyclohexylsulfanyl-2-cyclopentyl-ethyl)-4-hydroxy-6-phenyl-pyran-2-one
CID 54681212
3-[1-(Cyclohexylmethylsulfanyl)-3-methyl-butyl]-4-hydroxy-6-phenyl-pyran-2-one
CID 54681246
3-(1-Cyclohexylsulfanyl-3,3-dimethyl-butyl)-4-hydroxy-6-phenyl-pyran-2-one
CID 54681258
3-[1-(benzylsulfanyl)-2-cyclopropylethyl]-4-hydroxy-6-phenyl-2H-pyran-2-one
CID 54681312
3-[Benzylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenyl-pyran-2-one
CID 54681319
3-(1-Cyclohexylsulfanyl-2-cyclopropyl-ethyl)-4-hydroxy-6-phenyl-pyran-2-one
CID 54681347
3-[1-(cyclohexylsulfanyl)-3-methylbutyl]-4-hydroxy-6-phenyl-2H-pyran-2-one
CID 54681350
4-hydroxy-3-[(2-methylphenyl)sulfanyl]-6-phenyl-2H-pyran-2-one
CID 54681423
3-[1-(benzylsulfanyl)-3-methylbutyl]-4-hydroxy-6-phenyl-2H-pyran-2-one
CID 54681436
3-[Cyclohexylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenyl-pyran-2-one
CID 54689045
4-hydroxy-6-phenyl-3-[(2-phenylethyl)sulfanyl]-2H-pyran-2-one
CID 54681207
4-hydroxy-6-phenyl-3-(phenylsulfanyl)-2H-pyran-2-one
CID 54689058

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(2-phenylethyl)-3-(2-phenylethylsulfanyl)pyran-2-one?
The IUPAC name of 4-hydroxy-6-(2-phenylethyl)-3-(2-phenylethylsulfanyl)pyran-2-one (CID 70071089) is 4-hydroxy-6-(2-phenylethyl)-3-(2-phenylethylsulfanyl)pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-(2-phenylethyl)-3-(2-phenylethylsulfanyl)pyran-2-one?
The canonical SMILES for 4-hydroxy-6-(2-phenylethyl)-3-(2-phenylethylsulfanyl)pyran-2-one is O=c1oc(CCc2ccccc2)cc(O)c1SCCc1ccccc1.
What is the InChIKey of 4-hydroxy-6-(2-phenylethyl)-3-(2-phenylethylsulfanyl)pyran-2-one?
The InChIKey is RVTYTDBLYQMGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O3S/c22-19-15-18(12-11-16-7-3-1-4-8-16)24-21(23)20(19)25-14-13-17-9-5-2-6-10-17/h1-10,15,22H,11-14H2.
What are the key properties of 4-hydroxy-6-(2-phenylethyl)-3-(2-phenylethylsulfanyl)pyran-2-one?
4-hydroxy-6-(2-phenylethyl)-3-(2-phenylethylsulfanyl)pyran-2-one has a molecular weight of 352.45 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(2-phenylethyl)-3-(2-phenylethylsulfanyl)pyran-2-one is sourced from PubChem (CID 70071089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).