3-benzylsulfanyl-4-hydroxy-6-(4-hydroxy-3,5-dimethylphenyl)pyran-2-one

C20H18O4S — CID 54681477

IUPAC3-benzylsulfanyl-4-hydroxy-6-(4-hydroxy-3,5-dimethylphenyl)pyran-2-one
SMILESCc1cc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)cc(C)c1O
InChIInChI=1S/C20H18O4S/c1-12-8-15(9-13(2)18(12)22)17-10-16(21)19(20(23)24-17)25-11-14-6-4-3-5-7-14/h3-10,21-22H,11H2,1-2H3
InChIKeyAGGZKTQUDDBSTB-UHFFFAOYSA-N
MW354.43 g/mol
LogP4.63
Rot. Bonds4

About 3-benzylsulfanyl-4-hydroxy-6-(4-hydroxy-3,5-dimethylphenyl)pyran-2-one

3-benzylsulfanyl-4-hydroxy-6-(4-hydroxy-3,5-dimethylphenyl)pyran-2-one (PubChem CID 54681477) has the molecular formula C20H18O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-hydroxy-6-(4-hydroxy-3,5-dimethylphenyl)pyran-2-one.

Molecular Properties

Compound Name3-benzylsulfanyl-4-hydroxy-6-(4-hydroxy-3,5-dimethylphenyl)pyran-2-one
PubChem CID54681477
Molecular FormulaC20H18O4S
Molecular Weight354.43 g/mol
Exact Mass354.09
IUPAC Name3-benzylsulfanyl-4-hydroxy-6-(4-hydroxy-3,5-dimethylphenyl)pyran-2-one
SMILESCc1cc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)cc(C)c1O
InChIInChI=1S/C20H18O4S/c1-12-8-15(9-13(2)18(12)22)17-10-16(21)19(20(23)24-17)25-11-14-6-4-3-5-7-14/h3-10,21-22H,11H2,1-2H3
InChIKeyAGGZKTQUDDBSTB-UHFFFAOYSA-N
XLogP4.63
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-hydroxy-6-(4-hydroxy-3,5-dimethylphenyl)pyran-2-one?
The IUPAC name of 3-benzylsulfanyl-4-hydroxy-6-(4-hydroxy-3,5-dimethylphenyl)pyran-2-one (CID 54681477) is 3-benzylsulfanyl-4-hydroxy-6-(4-hydroxy-3,5-dimethylphenyl)pyran-2-one.
What is the SMILES notation for 3-benzylsulfanyl-4-hydroxy-6-(4-hydroxy-3,5-dimethylphenyl)pyran-2-one?
The canonical SMILES for 3-benzylsulfanyl-4-hydroxy-6-(4-hydroxy-3,5-dimethylphenyl)pyran-2-one is Cc1cc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)cc(C)c1O.
What is the InChIKey of 3-benzylsulfanyl-4-hydroxy-6-(4-hydroxy-3,5-dimethylphenyl)pyran-2-one?
The InChIKey is AGGZKTQUDDBSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4S/c1-12-8-15(9-13(2)18(12)22)17-10-16(21)19(20(23)24-17)25-11-14-6-4-3-5-7-14/h3-10,21-22H,11H2,1-2H3.
What are the key properties of 3-benzylsulfanyl-4-hydroxy-6-(4-hydroxy-3,5-dimethylphenyl)pyran-2-one?
3-benzylsulfanyl-4-hydroxy-6-(4-hydroxy-3,5-dimethylphenyl)pyran-2-one has a molecular weight of 354.43 g/mol, XLogP of 4.63, 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-hydroxy-3,5-dimethylphenyl)pyran-2-one is sourced from PubChem (CID 54681477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).