S-[[1-(2-chloro-6-methylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C12H14ClN3O2S — CID 168667409

IUPACS-[[1-(2-chloro-6-methylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2cc(C)nc(Cl)n2)C1
InChIInChI=1S/C12H14ClN3O2S/c1-7-3-10(15-12(13)14-7)16-5-9(4-11(16)18)6-19-8(2)17/h3,9H,4-6H2,1-2H3
InChIKeyJYRIOFBIJHRGJE-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.07
Rot. Bonds3

About S-[[1-(2-chloro-6-methylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-(2-chloro-6-methylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168667409) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is S-[[1-(2-chloro-6-methylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(2-chloro-6-methylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168667409
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC NameS-[[1-(2-chloro-6-methylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2cc(C)nc(Cl)n2)C1
InChIInChI=1S/C12H14ClN3O2S/c1-7-3-10(15-12(13)14-7)16-5-9(4-11(16)18)6-19-8(2)17/h3,9H,4-6H2,1-2H3
InChIKeyJYRIOFBIJHRGJE-UHFFFAOYSA-N
XLogP2.07
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[[1-(6-chloro-5-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667336
S-[[1-(5-methylpyrazin-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667216
4-chloro-1-(2-chloro-6-methylpyrimidin-4-yl)pyrrolidin-2-one
CID 168688384
S-[[1-(5-chloropyrazin-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668505
1-(2-chloro-6-methylpyrimidin-4-yl)-4-sulfanylpyrrolidin-2-one
CID 168709142
S-[[1-(5-iodo-6-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667212
1-(2-chloro-6-methylpyrimidin-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 168697064
S-[[1-(5-bromo-4-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667046
S-[[1-(2-methylquinolin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667426
S-[[1-(4-methylpyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667379
S-[[1-(2,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668360
S-[[1-(6-bromo-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668285

Frequently Asked Questions

What is the IUPAC name of S-[[1-(2-chloro-6-methylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(2-chloro-6-methylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168667409) is S-[[1-(2-chloro-6-methylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(2-chloro-6-methylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(2-chloro-6-methylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(c2cc(C)nc(Cl)n2)C1.
What is the InChIKey of S-[[1-(2-chloro-6-methylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is JYRIOFBIJHRGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c1-7-3-10(15-12(13)14-7)16-5-9(4-11(16)18)6-19-8(2)17/h3,9H,4-6H2,1-2H3.
What are the key properties of S-[[1-(2-chloro-6-methylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(2-chloro-6-methylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 299.78 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(2-chloro-6-methylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168667409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).