3-(4-chloro-2-fluoro-5-sulfanylphenyl)-1-methyl-6-(trifluoromethyl)pyridin-2-one

C13H8ClF4NOS — CID 15457060

IUPAC3-(4-chloro-2-fluoro-5-sulfanylphenyl)-1-methyl-6-(trifluoromethyl)pyridin-2-one
SMILESCn1c(C(F)(F)F)ccc(-c2cc(S)c(Cl)cc2F)c1=O
InChIInChI=1S/C13H8ClF4NOS/c1-19-11(13(16,17)18)3-2-6(12(19)20)7-4-10(21)8(14)5-9(7)15/h2-5,21H,1H3
InChIKeyJOVWLVVUWZJFEA-UHFFFAOYSA-N
MW337.73 g/mol
LogP4.15
Rot. Bonds1

About 3-(4-chloro-2-fluoro-5-sulfanylphenyl)-1-methyl-6-(trifluoromethyl)pyridin-2-one

3-(4-chloro-2-fluoro-5-sulfanylphenyl)-1-methyl-6-(trifluoromethyl)pyridin-2-one (PubChem CID 15457060) has the molecular formula C13H8ClF4NOS and a molecular weight of 337.73 g/mol. Its IUPAC name is 3-(4-chloro-2-fluoro-5-sulfanylphenyl)-1-methyl-6-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-(4-chloro-2-fluoro-5-sulfanylphenyl)-1-methyl-6-(trifluoromethyl)pyridin-2-one
PubChem CID15457060
Molecular FormulaC13H8ClF4NOS
Molecular Weight337.73 g/mol
Exact Mass337.00
IUPAC Name3-(4-chloro-2-fluoro-5-sulfanylphenyl)-1-methyl-6-(trifluoromethyl)pyridin-2-one
SMILESCn1c(C(F)(F)F)ccc(-c2cc(S)c(Cl)cc2F)c1=O
InChIInChI=1S/C13H8ClF4NOS/c1-19-11(13(16,17)18)3-2-6(12(19)20)7-4-10(21)8(14)5-9(7)15/h2-5,21H,1H3
InChIKeyJOVWLVVUWZJFEA-UHFFFAOYSA-N
XLogP4.15
TPSA22.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.73
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluoro-5-sulfanylphenyl)-1-methyl-6-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-(4-chloro-2-fluoro-5-sulfanylphenyl)-1-methyl-6-(trifluoromethyl)pyridin-2-one (CID 15457060) is 3-(4-chloro-2-fluoro-5-sulfanylphenyl)-1-methyl-6-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-(4-chloro-2-fluoro-5-sulfanylphenyl)-1-methyl-6-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-(4-chloro-2-fluoro-5-sulfanylphenyl)-1-methyl-6-(trifluoromethyl)pyridin-2-one is Cn1c(C(F)(F)F)ccc(-c2cc(S)c(Cl)cc2F)c1=O.
What is the InChIKey of 3-(4-chloro-2-fluoro-5-sulfanylphenyl)-1-methyl-6-(trifluoromethyl)pyridin-2-one?
The InChIKey is JOVWLVVUWZJFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF4NOS/c1-19-11(13(16,17)18)3-2-6(12(19)20)7-4-10(21)8(14)5-9(7)15/h2-5,21H,1H3.
What are the key properties of 3-(4-chloro-2-fluoro-5-sulfanylphenyl)-1-methyl-6-(trifluoromethyl)pyridin-2-one?
3-(4-chloro-2-fluoro-5-sulfanylphenyl)-1-methyl-6-(trifluoromethyl)pyridin-2-one has a molecular weight of 337.73 g/mol, XLogP of 4.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluoro-5-sulfanylphenyl)-1-methyl-6-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 15457060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).