ethyl 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetate

C12H21NO3S — CID 78760579

IUPACethyl 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)N1CCC(C)CC1
InChIInChI=1S/C12H21NO3S/c1-3-16-12(15)9-17-8-11(14)13-6-4-10(2)5-7-13/h10H,3-9H2,1-2H3
InChIKeyJCPZWSGZHXOTRJ-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.54
Rot. Bonds5

About ethyl 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetate

ethyl 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetate (PubChem CID 78760579) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is ethyl 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetate
PubChem CID78760579
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Nameethyl 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)N1CCC(C)CC1
InChIInChI=1S/C12H21NO3S/c1-3-16-12(15)9-17-8-11(14)13-6-4-10(2)5-7-13/h10H,3-9H2,1-2H3
InChIKeyJCPZWSGZHXOTRJ-UHFFFAOYSA-N
XLogP1.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid
CID 93031221
ethane;1-(4-methylpiperidin-1-yl)propan-1-one
CID 143648090
ethyl 3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanoate
CID 113249316
2-aminooxy-1-(4-methylpiperidin-1-yl)ethanone
CID 83967675
2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid
CID 64915687
ethyl 4-[[3-(4-methylpiperidin-1-yl)-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108942733
ethyl 2-[(4-methylpiperidine-1-carbonyl)-propylamino]acetate
CID 79162765
2-hydroxy-1-(4-methylpiperidin-1-yl)ethanone;propane
CID 153363552
1-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]ethanone
CID 78845834
2-hydroxy-1-(4-methylpiperidin-1-yl)ethanone
CID 16769494
ethyl 4-(4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 113003136
ethyl 4-(4-methylpiperidin-1-yl)-3-oxobutanoate
CID 60723053

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetate (CID 78760579) is ethyl 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetate is CCOC(=O)CSCC(=O)N1CCC(C)CC1.
What is the InChIKey of ethyl 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetate?
The InChIKey is JCPZWSGZHXOTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-3-16-12(15)9-17-8-11(14)13-6-4-10(2)5-7-13/h10H,3-9H2,1-2H3.
What are the key properties of ethyl 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetate?
ethyl 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetate has a molecular weight of 259.37 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 78760579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).