ethyl 6-cyclopentylsulfanylpyridine-3-carboxylate

C13H17NO2S — CID 103613537

IUPACethyl 6-cyclopentylsulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(SC2CCCC2)nc1
InChIInChI=1S/C13H17NO2S/c1-2-16-13(15)10-7-8-12(14-9-10)17-11-5-3-4-6-11/h7-9,11H,2-6H2,1H3
InChIKeyIXBSZKBNEKNXBL-UHFFFAOYSA-N
MW251.35 g/mol
LogP3.29
Rot. Bonds4

About ethyl 6-cyclopentylsulfanylpyridine-3-carboxylate

ethyl 6-cyclopentylsulfanylpyridine-3-carboxylate (PubChem CID 103613537) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is ethyl 6-cyclopentylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-cyclopentylsulfanylpyridine-3-carboxylate
PubChem CID103613537
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Nameethyl 6-cyclopentylsulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(SC2CCCC2)nc1
InChIInChI=1S/C13H17NO2S/c1-2-16-13(15)10-7-8-12(14-9-10)17-11-5-3-4-6-11/h7-9,11H,2-6H2,1H3
InChIKeyIXBSZKBNEKNXBL-UHFFFAOYSA-N
XLogP3.29
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-cyclohexylsulfanylpyridine-3-carboxylate
CID 103613536
ethyl 6-(2-fluorophenyl)sulfanylpyridine-3-carboxylate
CID 103613543
ethyl 6-pyrazin-2-ylsulfanylpyridine-3-carboxylate
CID 114075140
ethyl 6-(2-hydroxyphenyl)sulfanylpyridine-3-carboxylate
CID 62028773
ethyl 6-(2-methylcyclohexyl)oxypyridine-3-carboxylate
CID 114074875
6-cyclohexylsulfanylpyridine-3-carboximidamide
CID 60887032
ethyl 6-(2-ethylpiperidin-1-yl)pyridine-3-carboxylate
CID 103613521
ethyl 6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyridine-3-carboxylate
CID 103613540
ethyl 6-(3-methoxy-2-methyl-3-oxopropyl)sulfanylpyridine-3-carboxylate
CID 66116248
ethyl 6-(aminomethyl)pyridine-3-carboxylate;hydrochloride
CID 57360953
ethyl 4-(cyclopentanecarbonyl)benzoate
CID 24724161
(1R)-1-(6-cyclohexylsulfanyl-3-pyridinyl)propan-1-ol
CID 124503041

Frequently Asked Questions

What is the IUPAC name of ethyl 6-cyclopentylsulfanylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-cyclopentylsulfanylpyridine-3-carboxylate (CID 103613537) is ethyl 6-cyclopentylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-cyclopentylsulfanylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-cyclopentylsulfanylpyridine-3-carboxylate is CCOC(=O)c1ccc(SC2CCCC2)nc1.
What is the InChIKey of ethyl 6-cyclopentylsulfanylpyridine-3-carboxylate?
The InChIKey is IXBSZKBNEKNXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-2-16-13(15)10-7-8-12(14-9-10)17-11-5-3-4-6-11/h7-9,11H,2-6H2,1H3.
What are the key properties of ethyl 6-cyclopentylsulfanylpyridine-3-carboxylate?
ethyl 6-cyclopentylsulfanylpyridine-3-carboxylate has a molecular weight of 251.35 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-cyclopentylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 103613537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).