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

C18H14O4S — CID 54681234

IUPAC3-benzylsulfanyl-4-hydroxy-6-(4-hydroxyphenyl)pyran-2-one
SMILESO=c1oc(-c2ccc(O)cc2)cc(O)c1SCc1ccccc1
InChIInChI=1S/C18H14O4S/c19-14-8-6-13(7-9-14)16-10-15(20)17(18(21)22-16)23-11-12-4-2-1-3-5-12/h1-10,19-20H,11H2
InChIKeyZIKPTONHXJJYJH-UHFFFAOYSA-N
MW326.37 g/mol
LogP4.01
Rot. Bonds4

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

3-benzylsulfanyl-4-hydroxy-6-(4-hydroxyphenyl)pyran-2-one (PubChem CID 54681234) has the molecular formula C18H14O4S and a molecular weight of 326.37 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-hydroxy-6-(4-hydroxyphenyl)pyran-2-one.

Molecular Properties

Compound Name3-benzylsulfanyl-4-hydroxy-6-(4-hydroxyphenyl)pyran-2-one
PubChem CID54681234
Molecular FormulaC18H14O4S
Molecular Weight326.37 g/mol
Exact Mass326.06
IUPAC Name3-benzylsulfanyl-4-hydroxy-6-(4-hydroxyphenyl)pyran-2-one
SMILESO=c1oc(-c2ccc(O)cc2)cc(O)c1SCc1ccccc1
InChIInChI=1S/C18H14O4S/c19-14-8-6-13(7-9-14)16-10-15(20)17(18(21)22-16)23-11-12-4-2-1-3-5-12/h1-10,19-20H,11H2
InChIKeyZIKPTONHXJJYJH-UHFFFAOYSA-N
XLogP4.01
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 54.01
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-(4-hydroxyphenyl)-3-[(2-phenylethyl)sulfanyl]-2H-pyran-2-one
CID 54681223
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
Rubrolide E
CID 11587235
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-(4-Hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]furan-2-one
CID 73020899
3-(Benzylthio)-4-hydroxy-6-(4-methoxyphenyl)pyran-2-one
CID 54681297
3-Benzylsulfanyl-4-hydroxy-6-[3-(trifluoromethoxy)phenyl]pyran-2-one
CID 54681381

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-hydroxy-6-(4-hydroxyphenyl)pyran-2-one?
The IUPAC name of 3-benzylsulfanyl-4-hydroxy-6-(4-hydroxyphenyl)pyran-2-one (CID 54681234) is 3-benzylsulfanyl-4-hydroxy-6-(4-hydroxyphenyl)pyran-2-one.
What is the SMILES notation for 3-benzylsulfanyl-4-hydroxy-6-(4-hydroxyphenyl)pyran-2-one?
The canonical SMILES for 3-benzylsulfanyl-4-hydroxy-6-(4-hydroxyphenyl)pyran-2-one is O=c1oc(-c2ccc(O)cc2)cc(O)c1SCc1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-4-hydroxy-6-(4-hydroxyphenyl)pyran-2-one?
The InChIKey is ZIKPTONHXJJYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O4S/c19-14-8-6-13(7-9-14)16-10-15(20)17(18(21)22-16)23-11-12-4-2-1-3-5-12/h1-10,19-20H,11H2.
What are the key properties of 3-benzylsulfanyl-4-hydroxy-6-(4-hydroxyphenyl)pyran-2-one?
3-benzylsulfanyl-4-hydroxy-6-(4-hydroxyphenyl)pyran-2-one has a molecular weight of 326.37 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-hydroxy-6-(4-hydroxyphenyl)pyran-2-one is sourced from PubChem (CID 54681234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).