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

C13H13NO2S — CID 660003

IUPAC3-(4-methylquinolin-2-yl)sulfanylpropanoic acid
SMILESCc1cc(SCCC(=O)O)nc2ccccc12
InChIInChI=1S/C13H13NO2S/c1-9-8-12(17-7-6-13(15)16)14-11-5-3-2-4-10(9)11/h2-5,8H,6-7H2,1H3,(H,15,16)
InChIKeyFQBIMWFPTSDHNL-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.11
Rot. Bonds4

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

3-(4-methylquinolin-2-yl)sulfanylpropanoic acid (PubChem CID 660003) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-(4-methylquinolin-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(4-methylquinolin-2-yl)sulfanylpropanoic acid
PubChem CID660003
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name3-(4-methylquinolin-2-yl)sulfanylpropanoic acid
SMILESCc1cc(SCCC(=O)O)nc2ccccc12
InChIInChI=1S/C13H13NO2S/c1-9-8-12(17-7-6-13(15)16)14-11-5-3-2-4-10(9)11/h2-5,8H,6-7H2,1H3,(H,15,16)
InChIKeyFQBIMWFPTSDHNL-UHFFFAOYSA-N
XLogP3.11
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Phenylthio)quinoline
CID 89621
2-[(4-Methylquinolin-2-yl)sulfanyl]acetic acid
CID 753840
Ethyl 2-quinolin-2-ylsulfanylacetate
CID 737004
Propanoic acid, 2-((4-methyl-2-quinolinyl)thio)-
CID 2939635
Methyl 2-(3-cyano-6-methylquinolin-2-yl)sulfanylacetate
CID 855796
N-cyclohexyl-N-methyl-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 2097612
ethyl N-(2-quinolin-2-ylsulfanylacetyl)carbamate
CID 2394340
3-(4-Methylquinolin-2-yl)sulfanyloxolan-2-one
CID 4546463
3-((4,8-Dimethylquinolin-2-yl)thio)propanoic acid
CID 744542
(Quinolin-2-ylsulfanyl)-acetic acid
CID 408543
2-[(3-Cyano-4,6-diphenyl-2-pyridinyl)thio]-3-methylbutanoic acid
CID 3120415
3-Cyclopropyl-2-(2-dimethylaminoethylthio)quinoline hydrogen oxalate
CID 13200217

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylquinolin-2-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(4-methylquinolin-2-yl)sulfanylpropanoic acid (CID 660003) is 3-(4-methylquinolin-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(4-methylquinolin-2-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(4-methylquinolin-2-yl)sulfanylpropanoic acid is Cc1cc(SCCC(=O)O)nc2ccccc12.
What is the InChIKey of 3-(4-methylquinolin-2-yl)sulfanylpropanoic acid?
The InChIKey is FQBIMWFPTSDHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-9-8-12(17-7-6-13(15)16)14-11-5-3-2-4-10(9)11/h2-5,8H,6-7H2,1H3,(H,15,16).
What are the key properties of 3-(4-methylquinolin-2-yl)sulfanylpropanoic acid?
3-(4-methylquinolin-2-yl)sulfanylpropanoic acid has a molecular weight of 247.32 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylquinolin-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 660003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).