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

C19H16O4S — CID 54681297

IUPAC3-benzylsulfanyl-4-hydroxy-6-(4-methoxyphenyl)pyran-2-one
SMILESCOc1ccc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)cc1
InChIInChI=1S/C19H16O4S/c1-22-15-9-7-14(8-10-15)17-11-16(20)18(19(21)23-17)24-12-13-5-3-2-4-6-13/h2-11,20H,12H2,1H3
InChIKeyLBSDTLGHJQKDCG-UHFFFAOYSA-N
MW340.40 g/mol
LogP4.31
Rot. Bonds5

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

3-benzylsulfanyl-4-hydroxy-6-(4-methoxyphenyl)pyran-2-one (PubChem CID 54681297) has the molecular formula C19H16O4S and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-hydroxy-6-(4-methoxyphenyl)pyran-2-one.

Molecular Properties

Compound Name3-benzylsulfanyl-4-hydroxy-6-(4-methoxyphenyl)pyran-2-one
PubChem CID54681297
Molecular FormulaC19H16O4S
Molecular Weight340.40 g/mol
Exact Mass340.08
IUPAC Name3-benzylsulfanyl-4-hydroxy-6-(4-methoxyphenyl)pyran-2-one
SMILESCOc1ccc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)cc1
InChIInChI=1S/C19H16O4S/c1-22-15-9-7-14(8-10-15)17-11-16(20)18(19(21)23-17)24-12-13-5-3-2-4-6-13/h2-11,20H,12H2,1H3
InChIKeyLBSDTLGHJQKDCG-UHFFFAOYSA-N
XLogP4.31
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 54.31
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-methoxyphenyl)pyran-2-one?
The IUPAC name of 3-benzylsulfanyl-4-hydroxy-6-(4-methoxyphenyl)pyran-2-one (CID 54681297) is 3-benzylsulfanyl-4-hydroxy-6-(4-methoxyphenyl)pyran-2-one.
What is the SMILES notation for 3-benzylsulfanyl-4-hydroxy-6-(4-methoxyphenyl)pyran-2-one?
The canonical SMILES for 3-benzylsulfanyl-4-hydroxy-6-(4-methoxyphenyl)pyran-2-one is COc1ccc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)cc1.
What is the InChIKey of 3-benzylsulfanyl-4-hydroxy-6-(4-methoxyphenyl)pyran-2-one?
The InChIKey is LBSDTLGHJQKDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4S/c1-22-15-9-7-14(8-10-15)17-11-16(20)18(19(21)23-17)24-12-13-5-3-2-4-6-13/h2-11,20H,12H2,1H3.
What are the key properties of 3-benzylsulfanyl-4-hydroxy-6-(4-methoxyphenyl)pyran-2-one?
3-benzylsulfanyl-4-hydroxy-6-(4-methoxyphenyl)pyran-2-one has a molecular weight of 340.40 g/mol, XLogP of 4.31, 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-methoxyphenyl)pyran-2-one is sourced from PubChem (CID 54681297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).