S-[1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate

C13H14N2O4S — CID 168705583

IUPACS-[1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc(C)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H14N2O4S/c1-8-3-4-10(5-12(8)15(18)19)14-7-11(6-13(14)17)20-9(2)16/h3-5,11H,6-7H2,1-2H3
InChIKeyNVCWDJNELSMVBU-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.29
Rot. Bonds3

About S-[1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168705583) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is S-[1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168705583
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC NameS-[1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc(C)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H14N2O4S/c1-8-3-4-10(5-12(8)15(18)19)14-7-11(6-13(14)17)20-9(2)16/h3-5,11H,6-7H2,1-2H3
InChIKeyNVCWDJNELSMVBU-UHFFFAOYSA-N
XLogP2.29
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.29
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-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706605
S-[1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705727
S-[1-(3-hydroxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705579
S-[1-(3-acetamido-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704795
S-[1-[4-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705492
(3R)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 94076167
S-[1-(2,6-dimethyl-4-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705730
1-(4-methyl-3-nitrophenyl)-4-sulfanylpyrrolidin-2-one
CID 168708909
S-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706542
S-[1-(5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705239
1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711758
S-[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707092

Frequently Asked Questions

What is the IUPAC name of S-[1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168705583) is S-[1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2ccc(C)c([N+](=O)[O-])c2)C1.
What is the InChIKey of S-[1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is NVCWDJNELSMVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-8-3-4-10(5-12(8)15(18)19)14-7-11(6-13(14)17)20-9(2)16/h3-5,11H,6-7H2,1-2H3.
What are the key properties of S-[1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 294.33 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168705583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).