ethyl 4-pyridin-2-ylsulfanylbutanoate

C11H15NO2S — CID 66684876

IUPACethyl 4-pyridin-2-ylsulfanylbutanoate
SMILESCCOC(=O)CCCSc1ccccn1
InChIInChI=1S/C11H15NO2S/c1-2-14-11(13)7-5-9-15-10-6-3-4-8-12-10/h3-4,6,8H,2,5,7,9H2,1H3
InChIKeyQPKGAUZUUMKKJP-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.52
Rot. Bonds6

About ethyl 4-pyridin-2-ylsulfanylbutanoate

ethyl 4-pyridin-2-ylsulfanylbutanoate (PubChem CID 66684876) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is ethyl 4-pyridin-2-ylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 4-pyridin-2-ylsulfanylbutanoate
PubChem CID66684876
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Nameethyl 4-pyridin-2-ylsulfanylbutanoate
SMILESCCOC(=O)CCCSc1ccccn1
InChIInChI=1S/C11H15NO2S/c1-2-14-11(13)7-5-9-15-10-6-3-4-8-12-10/h3-4,6,8H,2,5,7,9H2,1H3
InChIKeyQPKGAUZUUMKKJP-UHFFFAOYSA-N
XLogP2.52
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-pyridin-2-ylsulfanylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-pyridin-2-ylsulfanylacetate
CID 6464675
ethyl 12-pyridin-2-yldodecanoate
CID 3298183
butyl 4-(pyridin-2-yldisulfanyl)butanoate
CID 90322335
ethyl 4-(2-ethylphenyl)sulfanylbutanoate
CID 86276482
ethyl 2-(methylamino)-4-pyridin-2-ylsulfanylbutanoate
CID 55142823
ethyl 3-pyrimidin-4-ylsulfanylpropanoate
CID 63697970
ethyl 4-(2-fluorophenyl)sulfanylbutanoate
CID 78846357
ethyl 4-(3-methylquinoxalin-2-yl)sulfanylbutanoate
CID 134060289
ethyl 4-(4-methylphenyl)sulfanylbutanoate
CID 13142857
2-pyridin-2-ylsulfanylethyl hydrogen carbonate
CID 138511771
ethyl 5-(2-aminophenyl)sulfanylpentanoate
CID 139687059
1-(4-fluorophenyl)-4-pyridin-2-ylsulfanylbutan-1-one
CID 43218452

Frequently Asked Questions

What is the IUPAC name of ethyl 4-pyridin-2-ylsulfanylbutanoate?
The IUPAC name of ethyl 4-pyridin-2-ylsulfanylbutanoate (CID 66684876) is ethyl 4-pyridin-2-ylsulfanylbutanoate.
What is the SMILES notation for ethyl 4-pyridin-2-ylsulfanylbutanoate?
The canonical SMILES for ethyl 4-pyridin-2-ylsulfanylbutanoate is CCOC(=O)CCCSc1ccccn1.
What is the InChIKey of ethyl 4-pyridin-2-ylsulfanylbutanoate?
The InChIKey is QPKGAUZUUMKKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-2-14-11(13)7-5-9-15-10-6-3-4-8-12-10/h3-4,6,8H,2,5,7,9H2,1H3.
What are the key properties of ethyl 4-pyridin-2-ylsulfanylbutanoate?
ethyl 4-pyridin-2-ylsulfanylbutanoate has a molecular weight of 225.31 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-pyridin-2-ylsulfanylbutanoate is sourced from PubChem (CID 66684876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).