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

C10H9Cl2N3O2S — CID 168707375

IUPACS-[1-(2,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cc(Cl)nc(Cl)n2)C1
InChIInChI=1S/C10H9Cl2N3O2S/c1-5(16)18-6-2-9(17)15(4-6)8-3-7(11)13-10(12)14-8/h3,6H,2,4H2,1H3
InChIKeyZUENXBKPMOPTEP-UHFFFAOYSA-N
MW306.17 g/mol
LogP2.17
Rot. Bonds2

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

S-[1-(2,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168707375) has the molecular formula C10H9Cl2N3O2S and a molecular weight of 306.17 g/mol. Its IUPAC name is S-[1-(2,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(2,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168707375
Molecular FormulaC10H9Cl2N3O2S
Molecular Weight306.17 g/mol
Exact Mass304.98
IUPAC NameS-[1-(2,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cc(Cl)nc(Cl)n2)C1
InChIInChI=1S/C10H9Cl2N3O2S/c1-5(16)18-6-2-9(17)15(4-6)8-3-7(11)13-10(12)14-8/h3,6H,2,4H2,1H3
InChIKeyZUENXBKPMOPTEP-UHFFFAOYSA-N
XLogP2.17
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.17
LogP ≤ 52.17
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-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707114
1-(2,6-dichloropyrimidin-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 168698527
S-[1-(5-bromo-4-chloro-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706903
S-[1-(6-bromo-2-chloroquinazolin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707005
S-[1-(2-chloro-6-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705628
S-[1-(5,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706955
S-[1-(2-chloro-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706787
S-[1-(3-chloro-5-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705693
S-[1-(6-fluoro-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706694
S-[1-(5-chloro-2-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705434
1-(2,6-dichloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one
CID 168502977
S-[1-(2-amino-3,5-dichlorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707102

Frequently Asked Questions

What is the IUPAC name of S-[1-(2,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(2,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168707375) is S-[1-(2,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(2,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(2,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2cc(Cl)nc(Cl)n2)C1.
What is the InChIKey of S-[1-(2,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is ZUENXBKPMOPTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2N3O2S/c1-5(16)18-6-2-9(17)15(4-6)8-3-7(11)13-10(12)14-8/h3,6H,2,4H2,1H3.
What are the key properties of S-[1-(2,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(2,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 306.17 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(2,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168707375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).