S-[1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate

C14H16N2O4S — CID 168705727

IUPACS-[1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cc(C)c([N+](=O)[O-])cc2C)C1
InChIInChI=1S/C14H16N2O4S/c1-8-5-13(16(19)20)9(2)4-12(8)15-7-11(6-14(15)18)21-10(3)17/h4-5,11H,6-7H2,1-3H3
InChIKeyOUYJKZVIHWADHP-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.60
Rot. Bonds3

About S-[1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168705727) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is S-[1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168705727
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC NameS-[1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cc(C)c([N+](=O)[O-])cc2C)C1
InChIInChI=1S/C14H16N2O4S/c1-8-5-13(16(19)20)9(2)4-12(8)15-7-11(6-14(15)18)21-10(3)17/h4-5,11H,6-7H2,1-3H3
InChIKeyOUYJKZVIHWADHP-UHFFFAOYSA-N
XLogP2.60
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705583
1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 103144824
S-[1-(4-hydroxy-2,5-dimethylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705721
S-[1-(2,6-dimethyl-4-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705730
S-[1-(5-chloro-4-iodo-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706427
S-[1-(5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705239
S-[1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706605
4-(aminomethyl)-1-(2,5-dimethyl-4-nitrophenyl)pyrrolidin-2-one
CID 168659978
S-[1-[4-(aminomethyl)-2-methylphenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705451
4-(azidomethyl)-1-(2,5-dimethyl-4-nitrophenyl)pyrrolidin-2-one
CID 168656910
methyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-nitrobenzoate
CID 168705124
S-[1-(2-hydroxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705521

Frequently Asked Questions

What is the IUPAC name of S-[1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168705727) is S-[1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2cc(C)c([N+](=O)[O-])cc2C)C1.
What is the InChIKey of S-[1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is OUYJKZVIHWADHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-8-5-13(16(19)20)9(2)4-12(8)15-7-11(6-14(15)18)21-10(3)17/h4-5,11H,6-7H2,1-3H3.
What are the key properties of S-[1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 308.36 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168705727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).