ethyl 1-(2-ethylsulfanylethyl)piperidine-4-carboxylate

C12H23NO2S — CID 115635445

IUPACethyl 1-(2-ethylsulfanylethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCSCC)CC1
InChIInChI=1S/C12H23NO2S/c1-3-15-12(14)11-5-7-13(8-6-11)9-10-16-4-2/h11H,3-10H2,1-2H3
InChIKeyLZYVULBRBNNULQ-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.01
Rot. Bonds6

About ethyl 1-(2-ethylsulfanylethyl)piperidine-4-carboxylate

ethyl 1-(2-ethylsulfanylethyl)piperidine-4-carboxylate (PubChem CID 115635445) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is ethyl 1-(2-ethylsulfanylethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-ethylsulfanylethyl)piperidine-4-carboxylate
PubChem CID115635445
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Nameethyl 1-(2-ethylsulfanylethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCSCC)CC1
InChIInChI=1S/C12H23NO2S/c1-3-15-12(14)11-5-7-13(8-6-11)9-10-16-4-2/h11H,3-10H2,1-2H3
InChIKeyLZYVULBRBNNULQ-UHFFFAOYSA-N
XLogP2.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.01
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-methylpiperidine-4-carboxylate
CID 11062856
Ethyl 1-(2-cyclohexylsulfanylacetyl)piperidine-4-carboxylate
CID 2414708
Ethyl 1-butylpiperidine-4-carboxylate
CID 9990801
Ethyl 1-propyl-piperidine-4-carboxylate
CID 21202791
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
Ethyl 1-ethylpiperidine-4-carboxylate
CID 11106043
1-Methyl-4-ethoxycarbonyl-mercapto-piperidine
CID 19813381
1-Ethoxycarbonyl-4-ethoxycarbonyl-mercapto-piperidine
CID 20216974
Methyl 4-Thiomorpholinobutyrate
CID 21555513
(1-Methylpiperidin-4-yl) 2-methyl-4-methylsulfanylbutanoate
CID 22088500

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-ethylsulfanylethyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(2-ethylsulfanylethyl)piperidine-4-carboxylate (CID 115635445) is ethyl 1-(2-ethylsulfanylethyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-ethylsulfanylethyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(2-ethylsulfanylethyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(CCSCC)CC1.
What is the InChIKey of ethyl 1-(2-ethylsulfanylethyl)piperidine-4-carboxylate?
The InChIKey is LZYVULBRBNNULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-3-15-12(14)11-5-7-13(8-6-11)9-10-16-4-2/h11H,3-10H2,1-2H3.
What are the key properties of ethyl 1-(2-ethylsulfanylethyl)piperidine-4-carboxylate?
ethyl 1-(2-ethylsulfanylethyl)piperidine-4-carboxylate has a molecular weight of 245.39 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-ethylsulfanylethyl)piperidine-4-carboxylate is sourced from PubChem (CID 115635445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).