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

C11H10Cl2N2O2S — CID 168707114

IUPACS-[1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cc(Cl)nc(Cl)c2)C1
InChIInChI=1S/C11H10Cl2N2O2S/c1-6(16)18-8-4-11(17)15(5-8)7-2-9(12)14-10(13)3-7/h2-3,8H,4-5H2,1H3
InChIKeyPWVVIPWWGJQPKC-UHFFFAOYSA-N
MW305.19 g/mol
LogP2.77
Rot. Bonds2

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

S-[1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168707114) has the molecular formula C11H10Cl2N2O2S and a molecular weight of 305.19 g/mol. Its IUPAC name is S-[1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168707114
Molecular FormulaC11H10Cl2N2O2S
Molecular Weight305.19 g/mol
Exact Mass303.98
IUPAC NameS-[1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cc(Cl)nc(Cl)c2)C1
InChIInChI=1S/C11H10Cl2N2O2S/c1-6(16)18-8-4-11(17)15(5-8)7-2-9(12)14-10(13)3-7/h2-3,8H,4-5H2,1H3
InChIKeyPWVVIPWWGJQPKC-UHFFFAOYSA-N
XLogP2.77
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[1-(2,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707375
S-[1-(3-chloro-5-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705693
S-[1-(3-chloro-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706578
S-(5-oxo-1-pyrimidin-5-ylpyrrolidin-3-yl) ethanethioate
CID 168707325
S-[1-(4-bromo-3,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706717
S-[5-oxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168704752
1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692144
S-[1-(2-chloro-6-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705628
S-[1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706574
1-(2,6-dichloro-4-pyridinyl)-4-hydroxypyrrolidin-2-one
CID 168703824
S-[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168706673
S-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706542

Frequently Asked Questions

What is the IUPAC name of S-[1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168707114) is S-[1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2cc(Cl)nc(Cl)c2)C1.
What is the InChIKey of S-[1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is PWVVIPWWGJQPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2O2S/c1-6(16)18-8-4-11(17)15(5-8)7-2-9(12)14-10(13)3-7/h2-3,8H,4-5H2,1H3.
What are the key properties of S-[1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 305.19 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168707114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).