S-[[1-(5-chloro-4-methoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C15H18ClNO3S — CID 168667023

IUPACS-[[1-(5-chloro-4-methoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCOc1cc(C)c(N2CC(CSC(C)=O)CC2=O)cc1Cl
InChIInChI=1S/C15H18ClNO3S/c1-9-4-14(20-3)12(16)6-13(9)17-7-11(5-15(17)19)8-21-10(2)18/h4,6,11H,5,7-8H2,1-3H3
InChIKeyAWBPLZMNPMKDGZ-UHFFFAOYSA-N
MW327.83 g/mol
LogP3.29
Rot. Bonds4

About S-[[1-(5-chloro-4-methoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-(5-chloro-4-methoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168667023) has the molecular formula C15H18ClNO3S and a molecular weight of 327.83 g/mol. Its IUPAC name is S-[[1-(5-chloro-4-methoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(5-chloro-4-methoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168667023
Molecular FormulaC15H18ClNO3S
Molecular Weight327.83 g/mol
Exact Mass327.07
IUPAC NameS-[[1-(5-chloro-4-methoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCOc1cc(C)c(N2CC(CSC(C)=O)CC2=O)cc1Cl
InChIInChI=1S/C15H18ClNO3S/c1-9-4-14(20-3)12(16)6-13(9)17-7-11(5-15(17)19)8-21-10(2)18/h4,6,11H,5,7-8H2,1-3H3
InChIKeyAWBPLZMNPMKDGZ-UHFFFAOYSA-N
XLogP3.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.83
LogP ≤ 53.29
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
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4,6-dimethoxybenzoic acid
CID 168666921
S-[[1-(4-bromo-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667058
S-[1-(5-chloro-2-methoxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705462
4-(aminomethyl)-1-(5-chloro-2-methoxy-4-methylphenyl)pyrrolidin-2-one
CID 83556585
S-[[1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666801
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoate
CID 168666715
S-[[1-(2-fluoro-3-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667362
1-(4,5-dimethoxy-2-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670353
S-[[1-(8-chloronaphthalen-1-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668617
S-[[1-(5-fluoro-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668104
S-[[1-(2,6-difluoro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666848

Frequently Asked Questions

What is the IUPAC name of S-[[1-(5-chloro-4-methoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(5-chloro-4-methoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168667023) is S-[[1-(5-chloro-4-methoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(5-chloro-4-methoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(5-chloro-4-methoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is COc1cc(C)c(N2CC(CSC(C)=O)CC2=O)cc1Cl.
What is the InChIKey of S-[[1-(5-chloro-4-methoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is AWBPLZMNPMKDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3S/c1-9-4-14(20-3)12(16)6-13(9)17-7-11(5-15(17)19)8-21-10(2)18/h4,6,11H,5,7-8H2,1-3H3.
What are the key properties of S-[[1-(5-chloro-4-methoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(5-chloro-4-methoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 327.83 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(5-chloro-4-methoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168667023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).