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

C10H9Cl2N3O2S — CID 168706955

IUPACS-[1-(5,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ncnc(Cl)c2Cl)C1
InChIInChI=1S/C10H9Cl2N3O2S/c1-5(16)18-6-2-7(17)15(3-6)10-8(11)9(12)13-4-14-10/h4,6H,2-3H2,1H3
InChIKeyJARIXCOGVYCMDM-UHFFFAOYSA-N
MW306.17 g/mol
LogP2.17
Rot. Bonds2

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

S-[1-(5,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168706955) has the molecular formula C10H9Cl2N3O2S and a molecular weight of 306.17 g/mol. Its IUPAC name is S-[1-(5,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(5,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168706955
Molecular FormulaC10H9Cl2N3O2S
Molecular Weight306.17 g/mol
Exact Mass304.98
IUPAC NameS-[1-(5,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ncnc(Cl)c2Cl)C1
InChIInChI=1S/C10H9Cl2N3O2S/c1-5(16)18-6-2-7(17)15(3-6)10-8(11)9(12)13-4-14-10/h4,6H,2-3H2,1H3
InChIKeyJARIXCOGVYCMDM-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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Frequently Asked Questions

What is the IUPAC name of S-[1-(5,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(5,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168706955) is S-[1-(5,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(5,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(5,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2ncnc(Cl)c2Cl)C1.
What is the InChIKey of S-[1-(5,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is JARIXCOGVYCMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2N3O2S/c1-5(16)18-6-2-7(17)15(3-6)10-8(11)9(12)13-4-14-10/h4,6H,2-3H2,1H3.
What are the key properties of S-[1-(5,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(5,6-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-(5,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168706955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).