S-[[1-(3-chloro-5-cyanophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C14H13ClN2O2S — CID 168668662

IUPACS-[[1-(3-chloro-5-cyanophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2cc(Cl)cc(C#N)c2)C1
InChIInChI=1S/C14H13ClN2O2S/c1-9(18)20-8-11-4-14(19)17(7-11)13-3-10(6-16)2-12(15)5-13/h2-3,5,11H,4,7-8H2,1H3
InChIKeyDCFGKNZLYYAXKW-UHFFFAOYSA-N
MW308.79 g/mol
LogP2.84
Rot. Bonds3

About S-[[1-(3-chloro-5-cyanophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-(3-chloro-5-cyanophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168668662) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is S-[[1-(3-chloro-5-cyanophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(3-chloro-5-cyanophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168668662
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC NameS-[[1-(3-chloro-5-cyanophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2cc(Cl)cc(C#N)c2)C1
InChIInChI=1S/C14H13ClN2O2S/c1-9(18)20-8-11-4-14(19)17(7-11)13-3-10(6-16)2-12(15)5-13/h2-3,5,11H,4,7-8H2,1H3
InChIKeyDCFGKNZLYYAXKW-UHFFFAOYSA-N
XLogP2.84
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[[1-(2,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668360
S-[[1-(3-bromo-4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668139
S-[[1-(2-bromo-4,6-dichlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667942
S-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667124
3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile
CID 168686308
S-[[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168668268
S-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668249
S-[(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methyl] ethanethioate
CID 168668923
S-[[1-(4-chloro-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668202
S-[[5-oxo-1-(4-prop-2-ynoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168666189
S-[[1-(2-cyano-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666825
4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid
CID 168668269

Frequently Asked Questions

What is the IUPAC name of S-[[1-(3-chloro-5-cyanophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(3-chloro-5-cyanophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168668662) is S-[[1-(3-chloro-5-cyanophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(3-chloro-5-cyanophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(3-chloro-5-cyanophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(c2cc(Cl)cc(C#N)c2)C1.
What is the InChIKey of S-[[1-(3-chloro-5-cyanophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is DCFGKNZLYYAXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c1-9(18)20-8-11-4-14(19)17(7-11)13-3-10(6-16)2-12(15)5-13/h2-3,5,11H,4,7-8H2,1H3.
What are the key properties of S-[[1-(3-chloro-5-cyanophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(3-chloro-5-cyanophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 308.79 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(3-chloro-5-cyanophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168668662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).