S-[[1-(2,6-difluoro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C14H15F2NO3S — CID 168666848

IUPACS-[[1-(2,6-difluoro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCOc1cc(F)c(N2CC(CSC(C)=O)CC2=O)c(F)c1
InChIInChI=1S/C14H15F2NO3S/c1-8(18)21-7-9-3-13(19)17(6-9)14-11(15)4-10(20-2)5-12(14)16/h4-5,9H,3,6-7H2,1-2H3
InChIKeyAVQSFGFALLXOKT-UHFFFAOYSA-N
MW315.34 g/mol
LogP2.61
Rot. Bonds4

About S-[[1-(2,6-difluoro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-(2,6-difluoro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168666848) has the molecular formula C14H15F2NO3S and a molecular weight of 315.34 g/mol. Its IUPAC name is S-[[1-(2,6-difluoro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(2,6-difluoro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168666848
Molecular FormulaC14H15F2NO3S
Molecular Weight315.34 g/mol
Exact Mass315.07
IUPAC NameS-[[1-(2,6-difluoro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCOc1cc(F)c(N2CC(CSC(C)=O)CC2=O)c(F)c1
InChIInChI=1S/C14H15F2NO3S/c1-8(18)21-7-9-3-13(19)17(6-9)14-11(15)4-10(20-2)5-12(14)16/h4-5,9H,3,6-7H2,1-2H3
InChIKeyAVQSFGFALLXOKT-UHFFFAOYSA-N
XLogP2.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 52.61
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-[[5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168667957
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4,6-dimethoxybenzoic acid
CID 168666921
S-[[1-(2-cyano-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666825
4-chloro-1-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one
CID 168687823
S-[[1-(2-bromo-4,5-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668062
S-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668249
methyl 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate
CID 168666680
S-[[1-(3,5-diamino-4-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668918
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid
CID 168667919
S-[[1-(5-fluoro-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668104
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4-bromo-5-fluorobenzoic acid
CID 168667907
S-[[1-(2,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668360

Frequently Asked Questions

What is the IUPAC name of S-[[1-(2,6-difluoro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(2,6-difluoro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168666848) is S-[[1-(2,6-difluoro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(2,6-difluoro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(2,6-difluoro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is COc1cc(F)c(N2CC(CSC(C)=O)CC2=O)c(F)c1.
What is the InChIKey of S-[[1-(2,6-difluoro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is AVQSFGFALLXOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO3S/c1-8(18)21-7-9-3-13(19)17(6-9)14-11(15)4-10(20-2)5-12(14)16/h4-5,9H,3,6-7H2,1-2H3.
What are the key properties of S-[[1-(2,6-difluoro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(2,6-difluoro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 315.34 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(2,6-difluoro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168666848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).