5-bromo-3-methyl-1-(2-phenylsulfanylethyl)pyridin-2-one

C14H14BrNOS — CID 83133300

IUPAC5-bromo-3-methyl-1-(2-phenylsulfanylethyl)pyridin-2-one
SMILESCc1cc(Br)cn(CCSc2ccccc2)c1=O
InChIInChI=1S/C14H14BrNOS/c1-11-9-12(15)10-16(14(11)17)7-8-18-13-5-3-2-4-6-13/h2-6,9-10H,7-8H2,1H3
InChIKeyRNNQAVUYXVEPTO-UHFFFAOYSA-N
MW324.24 g/mol
LogP3.71
Rot. Bonds4

About 5-bromo-3-methyl-1-(2-phenylsulfanylethyl)pyridin-2-one

5-bromo-3-methyl-1-(2-phenylsulfanylethyl)pyridin-2-one (PubChem CID 83133300) has the molecular formula C14H14BrNOS and a molecular weight of 324.24 g/mol. Its IUPAC name is 5-bromo-3-methyl-1-(2-phenylsulfanylethyl)pyridin-2-one.

Molecular Properties

Compound Name5-bromo-3-methyl-1-(2-phenylsulfanylethyl)pyridin-2-one
PubChem CID83133300
Molecular FormulaC14H14BrNOS
Molecular Weight324.24 g/mol
Exact Mass323.00
IUPAC Name5-bromo-3-methyl-1-(2-phenylsulfanylethyl)pyridin-2-one
SMILESCc1cc(Br)cn(CCSc2ccccc2)c1=O
InChIInChI=1S/C14H14BrNOS/c1-11-9-12(15)10-16(14(11)17)7-8-18-13-5-3-2-4-6-13/h2-6,9-10H,7-8H2,1H3
InChIKeyRNNQAVUYXVEPTO-UHFFFAOYSA-N
XLogP3.71
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.24
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-bromo-3-methyl-1-(2-phenylsulfanylethyl)pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-1-(2-phenylsulfanylethyl)pyridin-2-one?
The IUPAC name of 5-bromo-3-methyl-1-(2-phenylsulfanylethyl)pyridin-2-one (CID 83133300) is 5-bromo-3-methyl-1-(2-phenylsulfanylethyl)pyridin-2-one.
What is the SMILES notation for 5-bromo-3-methyl-1-(2-phenylsulfanylethyl)pyridin-2-one?
The canonical SMILES for 5-bromo-3-methyl-1-(2-phenylsulfanylethyl)pyridin-2-one is Cc1cc(Br)cn(CCSc2ccccc2)c1=O.
What is the InChIKey of 5-bromo-3-methyl-1-(2-phenylsulfanylethyl)pyridin-2-one?
The InChIKey is RNNQAVUYXVEPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNOS/c1-11-9-12(15)10-16(14(11)17)7-8-18-13-5-3-2-4-6-13/h2-6,9-10H,7-8H2,1H3.
What are the key properties of 5-bromo-3-methyl-1-(2-phenylsulfanylethyl)pyridin-2-one?
5-bromo-3-methyl-1-(2-phenylsulfanylethyl)pyridin-2-one has a molecular weight of 324.24 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-1-(2-phenylsulfanylethyl)pyridin-2-one is sourced from PubChem (CID 83133300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).