3-quinolin-2-ylsulfanylpropanoic acid

C12H11NO2S — CID 661670

IUPAC3-quinolin-2-ylsulfanylpropanoic acid
SMILESO=C(O)CCSc1ccc2ccccc2n1
InChIInChI=1S/C12H11NO2S/c14-12(15)7-8-16-11-6-5-9-3-1-2-4-10(9)13-11/h1-6H,7-8H2,(H,14,15)
InChIKeyQKYKAHGSVSTGFP-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.80
Rot. Bonds4

About 3-quinolin-2-ylsulfanylpropanoic acid

3-quinolin-2-ylsulfanylpropanoic acid (PubChem CID 661670) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 3-quinolin-2-ylsulfanylpropanoic acid.

Molecular Properties

Compound Name3-quinolin-2-ylsulfanylpropanoic acid
PubChem CID661670
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name3-quinolin-2-ylsulfanylpropanoic acid
SMILESO=C(O)CCSc1ccc2ccccc2n1
InChIInChI=1S/C12H11NO2S/c14-12(15)7-8-16-11-6-5-9-3-1-2-4-10(9)13-11/h1-6H,7-8H2,(H,14,15)
InChIKeyQKYKAHGSVSTGFP-UHFFFAOYSA-N
XLogP2.80
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 20843421
CID 20843421
N-(4-bromophenyl)-3-quinolin-2-ylsulfanylpropanamide
CID 39765764
2-quinolin-2-ylsulfanylacetamide
CID 2056006
N-(4-phenyl-1,3-thiazol-2-yl)-3-quinolin-2-ylsulfanylpropanamide
CID 39765830
N-(2,5-dichlorophenyl)-3-quinolin-2-ylsulfanylpropanamide
CID 39765768
benzyl 2-quinolin-2-ylsulfanylacetate
CID 27240915
N-(3-methoxyphenyl)-3-quinolin-2-ylsulfanylpropanamide
CID 2241315
N-[(2R)-butan-2-yl]-2-quinolin-2-ylsulfanylacetamide
CID 7754818
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-quinolin-2-ylsulfanylpropanamide
CID 55482102
N-[5-chloro-2-(trifluoromethyl)phenyl]-3-quinolin-2-ylsulfanylpropanamide
CID 39765776
N-(4-chlorophenyl)-2-quinolin-2-ylsulfanylacetamide
CID 890803
3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 720877

Frequently Asked Questions

What is the IUPAC name of 3-quinolin-2-ylsulfanylpropanoic acid?
The IUPAC name of 3-quinolin-2-ylsulfanylpropanoic acid (CID 661670) is 3-quinolin-2-ylsulfanylpropanoic acid.
What is the SMILES notation for 3-quinolin-2-ylsulfanylpropanoic acid?
The canonical SMILES for 3-quinolin-2-ylsulfanylpropanoic acid is O=C(O)CCSc1ccc2ccccc2n1.
What is the InChIKey of 3-quinolin-2-ylsulfanylpropanoic acid?
The InChIKey is QKYKAHGSVSTGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c14-12(15)7-8-16-11-6-5-9-3-1-2-4-10(9)13-11/h1-6H,7-8H2,(H,14,15).
What are the key properties of 3-quinolin-2-ylsulfanylpropanoic acid?
3-quinolin-2-ylsulfanylpropanoic acid has a molecular weight of 233.29 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-quinolin-2-ylsulfanylpropanoic acid is sourced from PubChem (CID 661670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).