3-(4,8-dimethylquinolin-2-yl)sulfanylpropanoic acid

C14H15NO2S — CID 744542

IUPAC3-(4,8-dimethylquinolin-2-yl)sulfanylpropanoic acid
SMILESCc1cc(SCCC(=O)O)nc2c(C)cccc12
InChIInChI=1S/C14H15NO2S/c1-9-4-3-5-11-10(2)8-12(15-14(9)11)18-7-6-13(16)17/h3-5,8H,6-7H2,1-2H3,(H,16,17)
InChIKeyUKJHYMDKFLEBCX-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.42
Rot. Bonds4

About 3-(4,8-dimethylquinolin-2-yl)sulfanylpropanoic acid

3-(4,8-dimethylquinolin-2-yl)sulfanylpropanoic acid (PubChem CID 744542) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-(4,8-dimethylquinolin-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(4,8-dimethylquinolin-2-yl)sulfanylpropanoic acid
PubChem CID744542
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name3-(4,8-dimethylquinolin-2-yl)sulfanylpropanoic acid
SMILESCc1cc(SCCC(=O)O)nc2c(C)cccc12
InChIInChI=1S/C14H15NO2S/c1-9-4-3-5-11-10(2)8-12(15-14(9)11)18-7-6-13(16)17/h3-5,8H,6-7H2,1-2H3,(H,16,17)
InChIKeyUKJHYMDKFLEBCX-UHFFFAOYSA-N
XLogP3.42
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(4,8-dimethylquinolin-2-yl)sulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4,8-dimethylquinolin-2-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(4,8-dimethylquinolin-2-yl)sulfanylpropanoic acid (CID 744542) is 3-(4,8-dimethylquinolin-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(4,8-dimethylquinolin-2-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(4,8-dimethylquinolin-2-yl)sulfanylpropanoic acid is Cc1cc(SCCC(=O)O)nc2c(C)cccc12.
What is the InChIKey of 3-(4,8-dimethylquinolin-2-yl)sulfanylpropanoic acid?
The InChIKey is UKJHYMDKFLEBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-9-4-3-5-11-10(2)8-12(15-14(9)11)18-7-6-13(16)17/h3-5,8H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 3-(4,8-dimethylquinolin-2-yl)sulfanylpropanoic acid?
3-(4,8-dimethylquinolin-2-yl)sulfanylpropanoic acid has a molecular weight of 261.35 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,8-dimethylquinolin-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 744542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).