(2-oxo-2-pyrrolidin-1-ylethyl) 2-(2-methylphenyl)sulfanylacetate

C15H19NO3S — CID 2087405

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 2-(2-methylphenyl)sulfanylacetate
SMILESCc1ccccc1SCC(=O)OCC(=O)N1CCCC1
InChIInChI=1S/C15H19NO3S/c1-12-6-2-3-7-13(12)20-11-15(18)19-10-14(17)16-8-4-5-9-16/h2-3,6-7H,4-5,8-11H2,1H3
InChIKeyKNKYUDOHVUIIGX-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.25
Rot. Bonds5

About (2-oxo-2-pyrrolidin-1-ylethyl) 2-(2-methylphenyl)sulfanylacetate

(2-oxo-2-pyrrolidin-1-ylethyl) 2-(2-methylphenyl)sulfanylacetate (PubChem CID 2087405) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 2-(2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) 2-(2-methylphenyl)sulfanylacetate
PubChem CID2087405
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) 2-(2-methylphenyl)sulfanylacetate
SMILESCc1ccccc1SCC(=O)OCC(=O)N1CCCC1
InChIInChI=1S/C15H19NO3S/c1-12-6-2-3-7-13(12)20-11-15(18)19-10-14(17)16-8-4-5-9-16/h2-3,6-7H,4-5,8-11H2,1H3
InChIKeyKNKYUDOHVUIIGX-UHFFFAOYSA-N
XLogP2.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate
CID 8899345
[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 4996782
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24982764
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 25161527
methyl 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoacetate
CID 16118783
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16495950
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16495953
[2-(2-Ethylpiperidin-1-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 4129758
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 4618452
methyl [(S)-1-[2-(benzylthio)acetyl]-3-pyrrolidinylthio]acetate
CID 99982114
3-[(3S)-3-benzylsulfanylbutanoyl]-1,3-oxazolidin-2-one
CID 9856907
3-[(3S)-3-(2,4,6-trimethylphenyl)sulfanylbutanoyl]-1,3-oxazolidin-2-one
CID 11781781

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 2-(2-methylphenyl)sulfanylacetate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 2-(2-methylphenyl)sulfanylacetate (CID 2087405) is (2-oxo-2-pyrrolidin-1-ylethyl) 2-(2-methylphenyl)sulfanylacetate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 2-(2-methylphenyl)sulfanylacetate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 2-(2-methylphenyl)sulfanylacetate is Cc1ccccc1SCC(=O)OCC(=O)N1CCCC1.
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 2-(2-methylphenyl)sulfanylacetate?
The InChIKey is KNKYUDOHVUIIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-12-6-2-3-7-13(12)20-11-15(18)19-10-14(17)16-8-4-5-9-16/h2-3,6-7H,4-5,8-11H2,1H3.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 2-(2-methylphenyl)sulfanylacetate?
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(2-methylphenyl)sulfanylacetate has a molecular weight of 293.39 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) 2-(2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 2087405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).