S-[1-(2-chloro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate

C13H14ClNO3S — CID 168705228

IUPACS-[1-(2-chloro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCOc1ccc(N2CC(SC(C)=O)CC2=O)c(Cl)c1
InChIInChI=1S/C13H14ClNO3S/c1-8(16)19-10-6-13(17)15(7-10)12-4-3-9(18-2)5-11(12)14/h3-5,10H,6-7H2,1-2H3
InChIKeyZGZHREPXZDCYGD-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.73
Rot. Bonds3

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

S-[1-(2-chloro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168705228) has the molecular formula C13H14ClNO3S and a molecular weight of 299.78 g/mol. Its IUPAC name is S-[1-(2-chloro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(2-chloro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168705228
Molecular FormulaC13H14ClNO3S
Molecular Weight299.78 g/mol
Exact Mass299.04
IUPAC NameS-[1-(2-chloro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCOc1ccc(N2CC(SC(C)=O)CC2=O)c(Cl)c1
InChIInChI=1S/C13H14ClNO3S/c1-8(16)19-10-6-13(17)15(7-10)12-4-3-9(18-2)5-11(12)14/h3-5,10H,6-7H2,1-2H3
InChIKeyZGZHREPXZDCYGD-UHFFFAOYSA-N
XLogP2.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.73
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-chloro-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706787
4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-chlorobenzoic acid
CID 168706756
S-[1-(5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705239
S-[1-(5-iodo-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705267
S-[1-(5-chloro-2-methoxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705462
S-[1-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705244
S-[1-(3-chloro-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706578
S-[1-(2-amino-3,5-dichlorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707102
S-[1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706785
methyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-chlorobenzoate
CID 168705119
S-[1-(2-chloro-6-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705628
S-[1-(2-bromo-6-methoxy-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705295

Frequently Asked Questions

What is the IUPAC name of S-[1-(2-chloro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(2-chloro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168705228) is S-[1-(2-chloro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(2-chloro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(2-chloro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate is COc1ccc(N2CC(SC(C)=O)CC2=O)c(Cl)c1.
What is the InChIKey of S-[1-(2-chloro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is ZGZHREPXZDCYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3S/c1-8(16)19-10-6-13(17)15(7-10)12-4-3-9(18-2)5-11(12)14/h3-5,10H,6-7H2,1-2H3.
What are the key properties of S-[1-(2-chloro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(2-chloro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 299.78 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(2-chloro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168705228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).