S-[1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidin-3-yl] ethanethioate

C13H11ClN2O2S — CID 168706574

IUPACS-[1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C13H11ClN2O2S/c1-8(17)19-11-5-13(18)16(7-11)10-3-2-9(6-15)12(14)4-10/h2-4,11H,5,7H2,1H3
InChIKeyWTUDCIIUDYCTEA-UHFFFAOYSA-N
MW294.76 g/mol
LogP2.60
Rot. Bonds2

About S-[1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168706574) has the molecular formula C13H11ClN2O2S and a molecular weight of 294.76 g/mol. Its IUPAC name is S-[1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168706574
Molecular FormulaC13H11ClN2O2S
Molecular Weight294.76 g/mol
Exact Mass294.02
IUPAC NameS-[1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C13H11ClN2O2S/c1-8(17)19-11-5-13(18)16(7-11)10-3-2-9(6-15)12(14)4-10/h2-4,11H,5,7H2,1H3
InChIKeyWTUDCIIUDYCTEA-UHFFFAOYSA-N
XLogP2.60
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 52.60
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-(3-chloro-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706578
methyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-chlorobenzoate
CID 168705119
2-chloro-4-[(4R)-4-methyl-2-oxopyrrolidin-1-yl]benzonitrile;ethane;methanol
CID 143759878
S-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706542
S-[1-(3-hydroxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705579
S-[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707092
S-[5-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl] ethanethioate
CID 168707093
S-[1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707114
S-[5-oxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168704752
S-[1-[3-(cyanomethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707214
S-[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168706673
S-[1-(3-chloro-5-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705693

Frequently Asked Questions

What is the IUPAC name of S-[1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168706574) is S-[1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of S-[1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is WTUDCIIUDYCTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2S/c1-8(17)19-11-5-13(18)16(7-11)10-3-2-9(6-15)12(14)4-10/h2-4,11H,5,7H2,1H3.
What are the key properties of S-[1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 294.76 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168706574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).