3-(2-pyridin-4-ylethylsulfanyl)propanoate

C10H12NO2S- — CID 7047441

IUPAC3-(2-pyridin-4-ylethylsulfanyl)propanoate
SMILESO=C([O-])CCSCCc1ccncc1
InChIInChI=1S/C10H13NO2S/c12-10(13)4-8-14-7-3-9-1-5-11-6-2-9/h1-2,5-6H,3-4,7-8H2,(H,12,13)/p-1
InChIKeyCQENZGODHXEUQJ-UHFFFAOYSA-M
MW210.28 g/mol
LogP0.50
Rot. Bonds6

About 3-(2-pyridin-4-ylethylsulfanyl)propanoate

3-(2-pyridin-4-ylethylsulfanyl)propanoate (PubChem CID 7047441) has the molecular formula C10H12NO2S- and a molecular weight of 210.28 g/mol. Its IUPAC name is 3-(2-pyridin-4-ylethylsulfanyl)propanoate.

Molecular Properties

Compound Name3-(2-pyridin-4-ylethylsulfanyl)propanoate
PubChem CID7047441
Molecular FormulaC10H12NO2S-
Molecular Weight210.28 g/mol
Exact Mass210.06
IUPAC Name3-(2-pyridin-4-ylethylsulfanyl)propanoate
SMILESO=C([O-])CCSCCc1ccncc1
InChIInChI=1S/C10H13NO2S/c12-10(13)4-8-14-7-3-9-1-5-11-6-2-9/h1-2,5-6H,3-4,7-8H2,(H,12,13)/p-1
InChIKeyCQENZGODHXEUQJ-UHFFFAOYSA-M
XLogP0.50
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-pyridin-4-ylethylsulfanyl)propanoate?
The IUPAC name of 3-(2-pyridin-4-ylethylsulfanyl)propanoate (CID 7047441) is 3-(2-pyridin-4-ylethylsulfanyl)propanoate.
What is the SMILES notation for 3-(2-pyridin-4-ylethylsulfanyl)propanoate?
The canonical SMILES for 3-(2-pyridin-4-ylethylsulfanyl)propanoate is O=C([O-])CCSCCc1ccncc1.
What is the InChIKey of 3-(2-pyridin-4-ylethylsulfanyl)propanoate?
The InChIKey is CQENZGODHXEUQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H13NO2S/c12-10(13)4-8-14-7-3-9-1-5-11-6-2-9/h1-2,5-6H,3-4,7-8H2,(H,12,13)/p-1.
What are the key properties of 3-(2-pyridin-4-ylethylsulfanyl)propanoate?
3-(2-pyridin-4-ylethylsulfanyl)propanoate has a molecular weight of 210.28 g/mol, XLogP of 0.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyridin-4-ylethylsulfanyl)propanoate is sourced from PubChem (CID 7047441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).