5-benzylsulfanyl-3-(methoxymethoxy)-1-(methoxymethyl)pyridin-2-one

C16H19NO4S — CID 86731541

IUPAC5-benzylsulfanyl-3-(methoxymethoxy)-1-(methoxymethyl)pyridin-2-one
SMILESCOCOc1cc(SCc2ccccc2)cn(COC)c1=O
InChIInChI=1S/C16H19NO4S/c1-19-11-17-9-14(8-15(16(17)18)21-12-20-2)22-10-13-6-4-3-5-7-13/h3-9H,10-12H2,1-2H3
InChIKeyUEMNSBIKALGSKE-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.73
Rot. Bonds8

About 5-benzylsulfanyl-3-(methoxymethoxy)-1-(methoxymethyl)pyridin-2-one

5-benzylsulfanyl-3-(methoxymethoxy)-1-(methoxymethyl)pyridin-2-one (PubChem CID 86731541) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is 5-benzylsulfanyl-3-(methoxymethoxy)-1-(methoxymethyl)pyridin-2-one.

Molecular Properties

Compound Name5-benzylsulfanyl-3-(methoxymethoxy)-1-(methoxymethyl)pyridin-2-one
PubChem CID86731541
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name5-benzylsulfanyl-3-(methoxymethoxy)-1-(methoxymethyl)pyridin-2-one
SMILESCOCOc1cc(SCc2ccccc2)cn(COC)c1=O
InChIInChI=1S/C16H19NO4S/c1-19-11-17-9-14(8-15(16(17)18)21-12-20-2)22-10-13-6-4-3-5-7-13/h3-9H,10-12H2,1-2H3
InChIKeyUEMNSBIKALGSKE-UHFFFAOYSA-N
XLogP2.73
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-3-(methoxymethoxy)-1-(methoxymethyl)pyridin-2-one?
The IUPAC name of 5-benzylsulfanyl-3-(methoxymethoxy)-1-(methoxymethyl)pyridin-2-one (CID 86731541) is 5-benzylsulfanyl-3-(methoxymethoxy)-1-(methoxymethyl)pyridin-2-one.
What is the SMILES notation for 5-benzylsulfanyl-3-(methoxymethoxy)-1-(methoxymethyl)pyridin-2-one?
The canonical SMILES for 5-benzylsulfanyl-3-(methoxymethoxy)-1-(methoxymethyl)pyridin-2-one is COCOc1cc(SCc2ccccc2)cn(COC)c1=O.
What is the InChIKey of 5-benzylsulfanyl-3-(methoxymethoxy)-1-(methoxymethyl)pyridin-2-one?
The InChIKey is UEMNSBIKALGSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-19-11-17-9-14(8-15(16(17)18)21-12-20-2)22-10-13-6-4-3-5-7-13/h3-9H,10-12H2,1-2H3.
What are the key properties of 5-benzylsulfanyl-3-(methoxymethoxy)-1-(methoxymethyl)pyridin-2-one?
5-benzylsulfanyl-3-(methoxymethoxy)-1-(methoxymethyl)pyridin-2-one has a molecular weight of 321.40 g/mol, XLogP of 2.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-3-(methoxymethoxy)-1-(methoxymethyl)pyridin-2-one is sourced from PubChem (CID 86731541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).