3-acetyl-6-fluoro-1-methyl-2-methylsulfanylquinolin-4-one

C13H12FNO2S — CID 134206088

IUPAC3-acetyl-6-fluoro-1-methyl-2-methylsulfanylquinolin-4-one
SMILESCSc1c(C(C)=O)c(=O)c2cc(F)ccc2n1C
InChIInChI=1S/C13H12FNO2S/c1-7(16)11-12(17)9-6-8(14)4-5-10(9)15(2)13(11)18-3/h4-6H,1-3H3
InChIKeyMQOOPVNFHSLPJT-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.60
Rot. Bonds2

About 3-acetyl-6-fluoro-1-methyl-2-methylsulfanylquinolin-4-one

3-acetyl-6-fluoro-1-methyl-2-methylsulfanylquinolin-4-one (PubChem CID 134206088) has the molecular formula C13H12FNO2S and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-acetyl-6-fluoro-1-methyl-2-methylsulfanylquinolin-4-one.

Molecular Properties

Compound Name3-acetyl-6-fluoro-1-methyl-2-methylsulfanylquinolin-4-one
PubChem CID134206088
Molecular FormulaC13H12FNO2S
Molecular Weight265.31 g/mol
Exact Mass265.06
IUPAC Name3-acetyl-6-fluoro-1-methyl-2-methylsulfanylquinolin-4-one
SMILESCSc1c(C(C)=O)c(=O)c2cc(F)ccc2n1C
InChIInChI=1S/C13H12FNO2S/c1-7(16)11-12(17)9-6-8(14)4-5-10(9)15(2)13(11)18-3/h4-6H,1-3H3
InChIKeyMQOOPVNFHSLPJT-UHFFFAOYSA-N
XLogP2.60
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-fluoro-1-methyl-2-methylsulfanylquinolin-4-one?
The IUPAC name of 3-acetyl-6-fluoro-1-methyl-2-methylsulfanylquinolin-4-one (CID 134206088) is 3-acetyl-6-fluoro-1-methyl-2-methylsulfanylquinolin-4-one.
What is the SMILES notation for 3-acetyl-6-fluoro-1-methyl-2-methylsulfanylquinolin-4-one?
The canonical SMILES for 3-acetyl-6-fluoro-1-methyl-2-methylsulfanylquinolin-4-one is CSc1c(C(C)=O)c(=O)c2cc(F)ccc2n1C.
What is the InChIKey of 3-acetyl-6-fluoro-1-methyl-2-methylsulfanylquinolin-4-one?
The InChIKey is MQOOPVNFHSLPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2S/c1-7(16)11-12(17)9-6-8(14)4-5-10(9)15(2)13(11)18-3/h4-6H,1-3H3.
What are the key properties of 3-acetyl-6-fluoro-1-methyl-2-methylsulfanylquinolin-4-one?
3-acetyl-6-fluoro-1-methyl-2-methylsulfanylquinolin-4-one has a molecular weight of 265.31 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-fluoro-1-methyl-2-methylsulfanylquinolin-4-one is sourced from PubChem (CID 134206088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).