3-bromo-1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]pyridin-2-one

C14H12BrNO2S — CID 114760678

IUPAC3-bromo-1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]pyridin-2-one
SMILESCSc1ccc(C(=O)Cn2cccc(Br)c2=O)cc1
InChIInChI=1S/C14H12BrNO2S/c1-19-11-6-4-10(5-7-11)13(17)9-16-8-2-3-12(15)14(16)18/h2-8H,9H2,1H3
InChIKeyMCHJIPRBLLOZJQ-UHFFFAOYSA-N
MW338.23 g/mol
LogP3.22
Rot. Bonds4

About 3-bromo-1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]pyridin-2-one

3-bromo-1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]pyridin-2-one (PubChem CID 114760678) has the molecular formula C14H12BrNO2S and a molecular weight of 338.23 g/mol. Its IUPAC name is 3-bromo-1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]pyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]pyridin-2-one
PubChem CID114760678
Molecular FormulaC14H12BrNO2S
Molecular Weight338.23 g/mol
Exact Mass336.98
IUPAC Name3-bromo-1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]pyridin-2-one
SMILESCSc1ccc(C(=O)Cn2cccc(Br)c2=O)cc1
InChIInChI=1S/C14H12BrNO2S/c1-19-11-6-4-10(5-7-11)13(17)9-16-8-2-3-12(15)14(16)18/h2-8H,9H2,1H3
InChIKeyMCHJIPRBLLOZJQ-UHFFFAOYSA-N
XLogP3.22
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]pyridin-2-one?
The IUPAC name of 3-bromo-1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]pyridin-2-one (CID 114760678) is 3-bromo-1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]pyridin-2-one.
What is the SMILES notation for 3-bromo-1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]pyridin-2-one?
The canonical SMILES for 3-bromo-1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]pyridin-2-one is CSc1ccc(C(=O)Cn2cccc(Br)c2=O)cc1.
What is the InChIKey of 3-bromo-1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]pyridin-2-one?
The InChIKey is MCHJIPRBLLOZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2S/c1-19-11-6-4-10(5-7-11)13(17)9-16-8-2-3-12(15)14(16)18/h2-8H,9H2,1H3.
What are the key properties of 3-bromo-1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]pyridin-2-one?
3-bromo-1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]pyridin-2-one has a molecular weight of 338.23 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]pyridin-2-one is sourced from PubChem (CID 114760678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).