3-(quinolin-3-ylmethylsulfanyl)butanoic acid

C14H15NO2S — CID 114203431

IUPAC3-(quinolin-3-ylmethylsulfanyl)butanoic acid
SMILESCC(CC(=O)O)SCc1cnc2ccccc2c1
InChIInChI=1S/C14H15NO2S/c1-10(6-14(16)17)18-9-11-7-12-4-2-3-5-13(12)15-8-11/h2-5,7-8,10H,6,9H2,1H3,(H,16,17)
InChIKeyANLADOYXAAFQTA-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.33
Rot. Bonds5

About 3-(quinolin-3-ylmethylsulfanyl)butanoic acid

3-(quinolin-3-ylmethylsulfanyl)butanoic acid (PubChem CID 114203431) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-(quinolin-3-ylmethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name3-(quinolin-3-ylmethylsulfanyl)butanoic acid
PubChem CID114203431
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name3-(quinolin-3-ylmethylsulfanyl)butanoic acid
SMILESCC(CC(=O)O)SCc1cnc2ccccc2c1
InChIInChI=1S/C14H15NO2S/c1-10(6-14(16)17)18-9-11-7-12-4-2-3-5-13(12)15-8-11/h2-5,7-8,10H,6,9H2,1H3,(H,16,17)
InChIKeyANLADOYXAAFQTA-UHFFFAOYSA-N
XLogP3.33
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(quinolin-3-ylmethylsulfanyl)butanoic acid?
The IUPAC name of 3-(quinolin-3-ylmethylsulfanyl)butanoic acid (CID 114203431) is 3-(quinolin-3-ylmethylsulfanyl)butanoic acid.
What is the SMILES notation for 3-(quinolin-3-ylmethylsulfanyl)butanoic acid?
The canonical SMILES for 3-(quinolin-3-ylmethylsulfanyl)butanoic acid is CC(CC(=O)O)SCc1cnc2ccccc2c1.
What is the InChIKey of 3-(quinolin-3-ylmethylsulfanyl)butanoic acid?
The InChIKey is ANLADOYXAAFQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-10(6-14(16)17)18-9-11-7-12-4-2-3-5-13(12)15-8-11/h2-5,7-8,10H,6,9H2,1H3,(H,16,17).
What are the key properties of 3-(quinolin-3-ylmethylsulfanyl)butanoic acid?
3-(quinolin-3-ylmethylsulfanyl)butanoic acid has a molecular weight of 261.35 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(quinolin-3-ylmethylsulfanyl)butanoic acid is sourced from PubChem (CID 114203431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).