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

C12H11NO2S — CID 12021407

IUPAC3-acetyl-2-methylsulfanyl-1H-quinolin-4-one
SMILESCSc1[nH]c2ccccc2c(=O)c1C(C)=O
InChIInChI=1S/C12H11NO2S/c1-7(14)10-11(15)8-5-3-4-6-9(8)13-12(10)16-2/h3-6H,1-2H3,(H,13,15)
InChIKeyRTYCMYBOBDGXRZ-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.45
Rot. Bonds2

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

3-acetyl-2-methylsulfanyl-1H-quinolin-4-one (PubChem CID 12021407) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 3-acetyl-2-methylsulfanyl-1H-quinolin-4-one.

Molecular Properties

Compound Name3-acetyl-2-methylsulfanyl-1H-quinolin-4-one
PubChem CID12021407
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name3-acetyl-2-methylsulfanyl-1H-quinolin-4-one
SMILESCSc1[nH]c2ccccc2c(=O)c1C(C)=O
InChIInChI=1S/C12H11NO2S/c1-7(14)10-11(15)8-5-3-4-6-9(8)13-12(10)16-2/h3-6H,1-2H3,(H,13,15)
InChIKeyRTYCMYBOBDGXRZ-UHFFFAOYSA-N
XLogP2.45
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-methylsulfanyl-1H-quinolin-4-one?
The IUPAC name of 3-acetyl-2-methylsulfanyl-1H-quinolin-4-one (CID 12021407) is 3-acetyl-2-methylsulfanyl-1H-quinolin-4-one.
What is the SMILES notation for 3-acetyl-2-methylsulfanyl-1H-quinolin-4-one?
The canonical SMILES for 3-acetyl-2-methylsulfanyl-1H-quinolin-4-one is CSc1[nH]c2ccccc2c(=O)c1C(C)=O.
What is the InChIKey of 3-acetyl-2-methylsulfanyl-1H-quinolin-4-one?
The InChIKey is RTYCMYBOBDGXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-7(14)10-11(15)8-5-3-4-6-9(8)13-12(10)16-2/h3-6H,1-2H3,(H,13,15).
What are the key properties of 3-acetyl-2-methylsulfanyl-1H-quinolin-4-one?
3-acetyl-2-methylsulfanyl-1H-quinolin-4-one has a molecular weight of 233.29 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-methylsulfanyl-1H-quinolin-4-one is sourced from PubChem (CID 12021407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).