3-(2-methylquinolin-4-yl)-2-sulfanylpropanoic acid

C13H13NO2S — CID 79235361

IUPAC3-(2-methylquinolin-4-yl)-2-sulfanylpropanoic acid
SMILESCc1cc(CC(S)C(=O)O)c2ccccc2n1
InChIInChI=1S/C13H13NO2S/c1-8-6-9(7-12(17)13(15)16)10-4-2-3-5-11(10)14-8/h2-6,12,17H,7H2,1H3,(H,15,16)
InChIKeyXYDRVFQGEZWWTF-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.47
Rot. Bonds3

About 3-(2-methylquinolin-4-yl)-2-sulfanylpropanoic acid

3-(2-methylquinolin-4-yl)-2-sulfanylpropanoic acid (PubChem CID 79235361) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-(2-methylquinolin-4-yl)-2-sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(2-methylquinolin-4-yl)-2-sulfanylpropanoic acid
PubChem CID79235361
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name3-(2-methylquinolin-4-yl)-2-sulfanylpropanoic acid
SMILESCc1cc(CC(S)C(=O)O)c2ccccc2n1
InChIInChI=1S/C13H13NO2S/c1-8-6-9(7-12(17)13(15)16)10-4-2-3-5-11(10)14-8/h2-6,12,17H,7H2,1H3,(H,15,16)
InChIKeyXYDRVFQGEZWWTF-UHFFFAOYSA-N
XLogP2.47
TPSA50.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid
CID 79426193
3,3-dimethyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid
CID 83136004
2-(2-methylquinolin-4-yl)acetic acid
CID 79019861
4-(2-bromobutyl)-2-methylquinoline
CID 63203840
3-methyl-1-(2-methylquinolin-4-yl)butan-2-ol
CID 63205399
(2-methylquinolin-4-yl)methanethiol
CID 79885955
3-methyl-2-[(2-methylquinolin-4-yl)methylamino]butanoic acid
CID 79235216
2-[carboxymethyl-[(2-methylquinolin-4-yl)methyl]amino]acetic acid
CID 79234105
4-(2-chloro-3,3-dimethylbutyl)-2-methylquinoline
CID 63530701
2-ethyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid
CID 79425482
1-(2-methylquinolin-4-yl)hexan-3-one
CID 79429367
2-(aminomethyl)-3-methyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid
CID 106488509

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylquinolin-4-yl)-2-sulfanylpropanoic acid?
The IUPAC name of 3-(2-methylquinolin-4-yl)-2-sulfanylpropanoic acid (CID 79235361) is 3-(2-methylquinolin-4-yl)-2-sulfanylpropanoic acid.
What is the SMILES notation for 3-(2-methylquinolin-4-yl)-2-sulfanylpropanoic acid?
The canonical SMILES for 3-(2-methylquinolin-4-yl)-2-sulfanylpropanoic acid is Cc1cc(CC(S)C(=O)O)c2ccccc2n1.
What is the InChIKey of 3-(2-methylquinolin-4-yl)-2-sulfanylpropanoic acid?
The InChIKey is XYDRVFQGEZWWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-8-6-9(7-12(17)13(15)16)10-4-2-3-5-11(10)14-8/h2-6,12,17H,7H2,1H3,(H,15,16).
What are the key properties of 3-(2-methylquinolin-4-yl)-2-sulfanylpropanoic acid?
3-(2-methylquinolin-4-yl)-2-sulfanylpropanoic acid has a molecular weight of 247.32 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylquinolin-4-yl)-2-sulfanylpropanoic acid is sourced from PubChem (CID 79235361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).