3-(quinolin-4-ylmethylsulfanyl)propanoic acid

C13H13NO2S — CID 79235628

IUPAC3-(quinolin-4-ylmethylsulfanyl)propanoic acid
SMILESO=C(O)CCSCc1ccnc2ccccc12
InChIInChI=1S/C13H13NO2S/c15-13(16)6-8-17-9-10-5-7-14-12-4-2-1-3-11(10)12/h1-5,7H,6,8-9H2,(H,15,16)
InChIKeyCOXUYKOCKAYPFJ-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.94
Rot. Bonds5

About 3-(quinolin-4-ylmethylsulfanyl)propanoic acid

3-(quinolin-4-ylmethylsulfanyl)propanoic acid (PubChem CID 79235628) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-(quinolin-4-ylmethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(quinolin-4-ylmethylsulfanyl)propanoic acid
PubChem CID79235628
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name3-(quinolin-4-ylmethylsulfanyl)propanoic acid
SMILESO=C(O)CCSCc1ccnc2ccccc12
InChIInChI=1S/C13H13NO2S/c15-13(16)6-8-17-9-10-5-7-14-12-4-2-1-3-11(10)12/h1-5,7H,6,8-9H2,(H,15,16)
InChIKeyCOXUYKOCKAYPFJ-UHFFFAOYSA-N
XLogP2.94
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(quinolin-4-ylmethylsulfanyl)butanoic acid
CID 79235793
(2S)-2-amino-3-(quinolin-4-ylmethylsulfanyl)propanoic acid
CID 107773149
4-[amino(quinolin-4-ylmethyl)amino]-4-oxobutanoic acid
CID 174299546
3-(3-quinolin-4-ylpropanoylamino)propanoic acid
CID 119351290
3-quinolin-5-ylpropanoic acid
CID 81224223
quinolin-4-ylmethyl hydrogen carbonate
CID 154246402
3-quinazolin-4-ylsulfanylpropanoic acid
CID 723893
7-[4-(quinolin-4-ylmethyl)phenyl]heptanoic acid
CID 15667429
2-(quinolin-4-ylmethylsulfanyl)phenol
CID 79240202
3-[(2-ethoxyphenyl)methylsulfanyl]propanoic acid
CID 43091577
1-quinolin-4-ylbutan-2-one
CID 15695851
4-[[(2S)-1-amino-1-oxo-3-quinolin-4-ylpropan-2-yl]amino]-4-oxobutanoic acid
CID 170256566

Frequently Asked Questions

What is the IUPAC name of 3-(quinolin-4-ylmethylsulfanyl)propanoic acid?
The IUPAC name of 3-(quinolin-4-ylmethylsulfanyl)propanoic acid (CID 79235628) is 3-(quinolin-4-ylmethylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(quinolin-4-ylmethylsulfanyl)propanoic acid?
The canonical SMILES for 3-(quinolin-4-ylmethylsulfanyl)propanoic acid is O=C(O)CCSCc1ccnc2ccccc12.
What is the InChIKey of 3-(quinolin-4-ylmethylsulfanyl)propanoic acid?
The InChIKey is COXUYKOCKAYPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c15-13(16)6-8-17-9-10-5-7-14-12-4-2-1-3-11(10)12/h1-5,7H,6,8-9H2,(H,15,16).
What are the key properties of 3-(quinolin-4-ylmethylsulfanyl)propanoic acid?
3-(quinolin-4-ylmethylsulfanyl)propanoic acid has a molecular weight of 247.32 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(quinolin-4-ylmethylsulfanyl)propanoic acid is sourced from PubChem (CID 79235628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).