S-[[1-[2-(2,4-dimethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C17H23NO2S — CID 168667271

IUPACS-[[1-[2-(2,4-dimethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(CCc2ccc(C)cc2C)C1
InChIInChI=1S/C17H23NO2S/c1-12-4-5-16(13(2)8-12)6-7-18-10-15(9-17(18)20)11-21-14(3)19/h4-5,8,15H,6-7,9-11H2,1-3H3
InChIKeyDHUQPYYHWBTMMJ-UHFFFAOYSA-N
MW305.44 g/mol
LogP2.97
Rot. Bonds5

About S-[[1-[2-(2,4-dimethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-[2-(2,4-dimethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168667271) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is S-[[1-[2-(2,4-dimethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-[2-(2,4-dimethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168667271
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC NameS-[[1-[2-(2,4-dimethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(CCc2ccc(C)cc2C)C1
InChIInChI=1S/C17H23NO2S/c1-12-4-5-16(13(2)8-12)6-7-18-10-15(9-17(18)20)11-21-14(3)19/h4-5,8,15H,6-7,9-11H2,1-3H3
InChIKeyDHUQPYYHWBTMMJ-UHFFFAOYSA-N
XLogP2.97
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,4-dimethylphenyl)ethyl]-4-hydroxypyrrolidin-2-one
CID 168702642
[1-[2-(2,4-dimethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681596
S-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667330
S-[[5-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methyl] ethanethioate
CID 168667670
S-[[1-(4-hydroxybutyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667570
S-[[1-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667765
S-[[1-(2-isoquinolin-5-ylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667651
S-[(1-octyl-5-oxopyrrolidin-3-yl)methyl] ethanethioate
CID 168666425
S-[[1-[2-(1H-imidazol-2-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667707
S-[[1-[2-(1,3-oxazol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667694
S-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667124
S-[[1-[(3-methyl-2-pyridinyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667374

Frequently Asked Questions

What is the IUPAC name of S-[[1-[2-(2,4-dimethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-[2-(2,4-dimethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168667271) is S-[[1-[2-(2,4-dimethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-[2-(2,4-dimethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-[2-(2,4-dimethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(CCc2ccc(C)cc2C)C1.
What is the InChIKey of S-[[1-[2-(2,4-dimethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is DHUQPYYHWBTMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-12-4-5-16(13(2)8-12)6-7-18-10-15(9-17(18)20)11-21-14(3)19/h4-5,8,15H,6-7,9-11H2,1-3H3.
What are the key properties of S-[[1-[2-(2,4-dimethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-[2-(2,4-dimethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 305.44 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-[2-(2,4-dimethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168667271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).