2-(4,8-dimethylquinolin-2-yl)sulfanylacetic acid

C13H13NO2S — CID 686722

IUPAC2-(4,8-dimethylquinolin-2-yl)sulfanylacetic acid
SMILESCc1cc(SCC(=O)O)nc2c(C)cccc12
InChIInChI=1S/C13H13NO2S/c1-8-4-3-5-10-9(2)6-11(14-13(8)10)17-7-12(15)16/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyCJPQHSHSXLRYFT-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.03
Rot. Bonds3

About 2-(4,8-dimethylquinolin-2-yl)sulfanylacetic acid

2-(4,8-dimethylquinolin-2-yl)sulfanylacetic acid (PubChem CID 686722) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-(4,8-dimethylquinolin-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(4,8-dimethylquinolin-2-yl)sulfanylacetic acid
PubChem CID686722
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name2-(4,8-dimethylquinolin-2-yl)sulfanylacetic acid
SMILESCc1cc(SCC(=O)O)nc2c(C)cccc12
InChIInChI=1S/C13H13NO2S/c1-8-4-3-5-10-9(2)6-11(14-13(8)10)17-7-12(15)16/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyCJPQHSHSXLRYFT-UHFFFAOYSA-N
XLogP3.03
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethylsulfanyl-4,8-dimethylquinoline
CID 39774365
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 39757967
2-(6-bromo-4,8-dimethylquinolin-2-yl)sulfanylacetic acid
CID 97179354
2-(4,8-dimethylquinolin-2-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 2556642
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylethanone
CID 2500167
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 7363859
N-benzyl-2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-propan-2-ylacetamide
CID 7363744
3-[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]-1,3-oxazolidin-2-one
CID 8883016
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(2-ethylphenyl)acetamide
CID 40529800
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(4,8-dimethylquinolin-2-yl)sulfanylacetamide
CID 7363691
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 22695400
5-[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]-1,3-dimethylbenzimidazol-2-one
CID 39766354

Frequently Asked Questions

What is the IUPAC name of 2-(4,8-dimethylquinolin-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(4,8-dimethylquinolin-2-yl)sulfanylacetic acid (CID 686722) is 2-(4,8-dimethylquinolin-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(4,8-dimethylquinolin-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(4,8-dimethylquinolin-2-yl)sulfanylacetic acid is Cc1cc(SCC(=O)O)nc2c(C)cccc12.
What is the InChIKey of 2-(4,8-dimethylquinolin-2-yl)sulfanylacetic acid?
The InChIKey is CJPQHSHSXLRYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-8-4-3-5-10-9(2)6-11(14-13(8)10)17-7-12(15)16/h3-6H,7H2,1-2H3,(H,15,16).
What are the key properties of 2-(4,8-dimethylquinolin-2-yl)sulfanylacetic acid?
2-(4,8-dimethylquinolin-2-yl)sulfanylacetic acid has a molecular weight of 247.32 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,8-dimethylquinolin-2-yl)sulfanylacetic acid is sourced from PubChem (CID 686722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).