3-benzylsulfanyl-4-hydroxy-6-(4-methoxy-3-methylphenyl)pyran-2-one

C20H18O4S — CID 54681498

IUPAC3-benzylsulfanyl-4-hydroxy-6-(4-methoxy-3-methylphenyl)pyran-2-one
SMILESCOc1ccc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)cc1C
InChIInChI=1S/C20H18O4S/c1-13-10-15(8-9-17(13)23-2)18-11-16(21)19(20(22)24-18)25-12-14-6-4-3-5-7-14/h3-11,21H,12H2,1-2H3
InChIKeyQLGTWJKXHLSDJJ-UHFFFAOYSA-N
MW354.43 g/mol
LogP4.62
Rot. Bonds5

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

3-benzylsulfanyl-4-hydroxy-6-(4-methoxy-3-methylphenyl)pyran-2-one (PubChem CID 54681498) has the molecular formula C20H18O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-hydroxy-6-(4-methoxy-3-methylphenyl)pyran-2-one.

Molecular Properties

Compound Name3-benzylsulfanyl-4-hydroxy-6-(4-methoxy-3-methylphenyl)pyran-2-one
PubChem CID54681498
Molecular FormulaC20H18O4S
Molecular Weight354.43 g/mol
Exact Mass354.09
IUPAC Name3-benzylsulfanyl-4-hydroxy-6-(4-methoxy-3-methylphenyl)pyran-2-one
SMILESCOc1ccc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)cc1C
InChIInChI=1S/C20H18O4S/c1-13-10-15(8-9-17(13)23-2)18-11-16(21)19(20(22)24-18)25-12-14-6-4-3-5-7-14/h3-11,21H,12H2,1-2H3
InChIKeyQLGTWJKXHLSDJJ-UHFFFAOYSA-N
XLogP4.62
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-hydroxy-6-(4-methoxy-3-methylphenyl)pyran-2-one?
The IUPAC name of 3-benzylsulfanyl-4-hydroxy-6-(4-methoxy-3-methylphenyl)pyran-2-one (CID 54681498) is 3-benzylsulfanyl-4-hydroxy-6-(4-methoxy-3-methylphenyl)pyran-2-one.
What is the SMILES notation for 3-benzylsulfanyl-4-hydroxy-6-(4-methoxy-3-methylphenyl)pyran-2-one?
The canonical SMILES for 3-benzylsulfanyl-4-hydroxy-6-(4-methoxy-3-methylphenyl)pyran-2-one is COc1ccc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)cc1C.
What is the InChIKey of 3-benzylsulfanyl-4-hydroxy-6-(4-methoxy-3-methylphenyl)pyran-2-one?
The InChIKey is QLGTWJKXHLSDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4S/c1-13-10-15(8-9-17(13)23-2)18-11-16(21)19(20(22)24-18)25-12-14-6-4-3-5-7-14/h3-11,21H,12H2,1-2H3.
What are the key properties of 3-benzylsulfanyl-4-hydroxy-6-(4-methoxy-3-methylphenyl)pyran-2-one?
3-benzylsulfanyl-4-hydroxy-6-(4-methoxy-3-methylphenyl)pyran-2-one has a molecular weight of 354.43 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-hydroxy-6-(4-methoxy-3-methylphenyl)pyran-2-one is sourced from PubChem (CID 54681498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).