[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate

C19H27NO3S — CID 4129758

IUPAC[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCCC1CCCCN1C(=O)COC(=O)CSc1cc(C)ccc1C
InChIInChI=1S/C19H27NO3S/c1-4-16-7-5-6-10-20(16)18(21)12-23-19(22)13-24-17-11-14(2)8-9-15(17)3/h8-9,11,16H,4-7,10,12-13H2,1-3H3
InChIKeyIXLYNCXTWKLBMT-UHFFFAOYSA-N
MW349.50 g/mol
LogP3.73
Rot. Bonds6

About [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate

[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate (PubChem CID 4129758) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
PubChem CID4129758
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Name[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCCC1CCCCN1C(=O)COC(=O)CSc1cc(C)ccc1C
InChIInChI=1S/C19H27NO3S/c1-4-16-7-5-6-10-20(16)18(21)12-23-19(22)13-24-17-11-14(2)8-9-15(17)3/h8-9,11,16H,4-7,10,12-13H2,1-3H3
InChIKeyIXLYNCXTWKLBMT-UHFFFAOYSA-N
XLogP3.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate (CID 4129758) is [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate is CCC1CCCCN1C(=O)COC(=O)CSc1cc(C)ccc1C.
What is the InChIKey of [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is IXLYNCXTWKLBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3S/c1-4-16-7-5-6-10-20(16)18(21)12-23-19(22)13-24-17-11-14(2)8-9-15(17)3/h8-9,11,16H,4-7,10,12-13H2,1-3H3.
What are the key properties of [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 349.50 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 4129758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).