ethyl 1-(3-ethylsulfanylpropyl)piperidine-4-carboxylate

C13H25NO2S — CID 115665406

IUPACethyl 1-(3-ethylsulfanylpropyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCCSCC)CC1
InChIInChI=1S/C13H25NO2S/c1-3-16-13(15)12-6-9-14(10-7-12)8-5-11-17-4-2/h12H,3-11H2,1-2H3
InChIKeyMEZTZCJRVIFIDK-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.40
Rot. Bonds7

About ethyl 1-(3-ethylsulfanylpropyl)piperidine-4-carboxylate

ethyl 1-(3-ethylsulfanylpropyl)piperidine-4-carboxylate (PubChem CID 115665406) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is ethyl 1-(3-ethylsulfanylpropyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-ethylsulfanylpropyl)piperidine-4-carboxylate
PubChem CID115665406
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Nameethyl 1-(3-ethylsulfanylpropyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCCSCC)CC1
InChIInChI=1S/C13H25NO2S/c1-3-16-13(15)12-6-9-14(10-7-12)8-5-11-17-4-2/h12H,3-11H2,1-2H3
InChIKeyMEZTZCJRVIFIDK-UHFFFAOYSA-N
XLogP2.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.40
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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Related Compounds

Ethyl 1-(2-cyclohexylsulfanylacetyl)piperidine-4-carboxylate
CID 2414708
Ethyl 1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-4-carboxylate
CID 113544133
Methyl 1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-4-carboxylate
CID 116617415
Ethyl 1-(2-methyl-2-sulfanylpropyl)piperidine-4-carboxylate
CID 10933771
1-Methyl-4-ethoxycarbonyl-mercapto-piperidine
CID 19813381
(1-Methylpiperidin-4-yl) 2-methyl-4-methylsulfanylbutanoate
CID 22088500
Ethyl 4-(2-piperidin-4-ylethylsulfanyl)butanoate
CID 53669226
Ethyl 1-(2-sulfanylethyl)piperidine-4-carboxylate
CID 53697019
Ethyl 2-(1-methylpiperidin-4-yl)-2-propan-2-ylsulfanylacetate
CID 57742651
Methyl 1-(2-ethylsulfonylethyl)piperidine-4-carboxylate
CID 59216614
Dimethyl 4-(acetylsulfanylmethyl)piperidine-1,4-dicarboxylate
CID 60051116
Ethyl 4-(methylsulfanyl)piperidine-4-carboxylate
CID 66977254

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-ethylsulfanylpropyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(3-ethylsulfanylpropyl)piperidine-4-carboxylate (CID 115665406) is ethyl 1-(3-ethylsulfanylpropyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-ethylsulfanylpropyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(3-ethylsulfanylpropyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(CCCSCC)CC1.
What is the InChIKey of ethyl 1-(3-ethylsulfanylpropyl)piperidine-4-carboxylate?
The InChIKey is MEZTZCJRVIFIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-3-16-13(15)12-6-9-14(10-7-12)8-5-11-17-4-2/h12H,3-11H2,1-2H3.
What are the key properties of ethyl 1-(3-ethylsulfanylpropyl)piperidine-4-carboxylate?
ethyl 1-(3-ethylsulfanylpropyl)piperidine-4-carboxylate has a molecular weight of 259.41 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-ethylsulfanylpropyl)piperidine-4-carboxylate is sourced from PubChem (CID 115665406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).