3-acetyl-2-methylsulfinyl-1H-quinolin-4-one

C12H11NO3S — CID 121012160

IUPAC3-acetyl-2-methylsulfinyl-1H-quinolin-4-one
SMILESCC(=O)c1c(S(C)=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C12H11NO3S/c1-7(14)10-11(15)8-5-3-4-6-9(8)13-12(10)17(2)16/h3-6H,1-2H3,(H,13,15)
InChIKeyLWUGQLLMTIOMQT-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.47
Rot. Bonds2

About 3-acetyl-2-methylsulfinyl-1H-quinolin-4-one

3-acetyl-2-methylsulfinyl-1H-quinolin-4-one (PubChem CID 121012160) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is 3-acetyl-2-methylsulfinyl-1H-quinolin-4-one.

Molecular Properties

Compound Name3-acetyl-2-methylsulfinyl-1H-quinolin-4-one
PubChem CID121012160
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name3-acetyl-2-methylsulfinyl-1H-quinolin-4-one
SMILESCC(=O)c1c(S(C)=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C12H11NO3S/c1-7(14)10-11(15)8-5-3-4-6-9(8)13-12(10)17(2)16/h3-6H,1-2H3,(H,13,15)
InChIKeyLWUGQLLMTIOMQT-UHFFFAOYSA-N
XLogP1.47
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Heptyl-4-hydroxyquinoline
CID 164974
2-Methylquinolin-4-ol
CID 69089
2-Phenyl-4-oxohydroquinoline
CID 161091
Aurachin D
CID 6124753
2-Undecyl-4(1H)-quinolone
CID 10063343
2-(2-Nonenyl)-3-methylquinolin-4(1H)-one
CID 10401590
2,3-Dimethylquinolin-4-OL
CID 237396
2-N-Nonyl-4-Quinolone
CID 9856730
2-Heptyl-3-methyl-1H-quinolin-4-one
CID 599666
11H-Cyclohepta(b)quinolin-11-one, 5,6,7,8,9,10-hexahydro-
CID 21282
N-(2-Acetylphenyl)acetamide
CID 21306
6-Fluoro-2-methylquinolin-4-ol
CID 85184

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-methylsulfinyl-1H-quinolin-4-one?
The IUPAC name of 3-acetyl-2-methylsulfinyl-1H-quinolin-4-one (CID 121012160) is 3-acetyl-2-methylsulfinyl-1H-quinolin-4-one.
What is the SMILES notation for 3-acetyl-2-methylsulfinyl-1H-quinolin-4-one?
The canonical SMILES for 3-acetyl-2-methylsulfinyl-1H-quinolin-4-one is CC(=O)c1c(S(C)=O)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-acetyl-2-methylsulfinyl-1H-quinolin-4-one?
The InChIKey is LWUGQLLMTIOMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-7(14)10-11(15)8-5-3-4-6-9(8)13-12(10)17(2)16/h3-6H,1-2H3,(H,13,15).
What are the key properties of 3-acetyl-2-methylsulfinyl-1H-quinolin-4-one?
3-acetyl-2-methylsulfinyl-1H-quinolin-4-one has a molecular weight of 249.29 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-methylsulfinyl-1H-quinolin-4-one is sourced from PubChem (CID 121012160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).