2-(4-methylquinolin-2-yl)sulfanylacetic acid

C12H11NO2S — CID 753840

IUPAC2-(4-methylquinolin-2-yl)sulfanylacetic acid
SMILESCc1cc(SCC(=O)O)nc2ccccc12
InChIInChI=1S/C12H11NO2S/c1-8-6-11(16-7-12(14)15)13-10-5-3-2-4-9(8)10/h2-6H,7H2,1H3,(H,14,15)
InChIKeyLYRXFOXCAABCMR-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.72
Rot. Bonds3

About 2-(4-methylquinolin-2-yl)sulfanylacetic acid

2-(4-methylquinolin-2-yl)sulfanylacetic acid (PubChem CID 753840) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-(4-methylquinolin-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(4-methylquinolin-2-yl)sulfanylacetic acid
PubChem CID753840
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name2-(4-methylquinolin-2-yl)sulfanylacetic acid
SMILESCc1cc(SCC(=O)O)nc2ccccc12
InChIInChI=1S/C12H11NO2S/c1-8-6-11(16-7-12(14)15)13-10-5-3-2-4-9(8)10/h2-6H,7H2,1H3,(H,14,15)
InChIKeyLYRXFOXCAABCMR-UHFFFAOYSA-N
XLogP2.72
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-((2-(Dimethylamino)ethyl)thio)-3-phenylquinoline
CID 122265
2-(Isoquinolin-1-ylsulfanyl)acetic acid
CID 1115922
2-(Phenylthio)quinoline
CID 89621
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
N-cyclopropyl-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 2100636
ethyl N-(2-quinolin-2-ylsulfanylacetyl)carbamate
CID 2394340
N-cyclohexyl-N-ethyl-2-quinolin-2-ylsulfanylacetamide
CID 2409158
3-(4-Methylquinolin-2-yl)sulfanyloxolan-2-one
CID 4546463
3-((4,8-Dimethylquinolin-2-yl)thio)propanoic acid
CID 744542

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylquinolin-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(4-methylquinolin-2-yl)sulfanylacetic acid (CID 753840) is 2-(4-methylquinolin-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(4-methylquinolin-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(4-methylquinolin-2-yl)sulfanylacetic acid is Cc1cc(SCC(=O)O)nc2ccccc12.
What is the InChIKey of 2-(4-methylquinolin-2-yl)sulfanylacetic acid?
The InChIKey is LYRXFOXCAABCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-8-6-11(16-7-12(14)15)13-10-5-3-2-4-9(8)10/h2-6H,7H2,1H3,(H,14,15).
What are the key properties of 2-(4-methylquinolin-2-yl)sulfanylacetic acid?
2-(4-methylquinolin-2-yl)sulfanylacetic acid has a molecular weight of 233.29 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylquinolin-2-yl)sulfanylacetic acid is sourced from PubChem (CID 753840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).