S-[1-(6-fluoro-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate

C11H10FIN2O2S — CID 168706694

IUPACS-[1-(6-fluoro-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc(I)c(F)n2)C1
InChIInChI=1S/C11H10FIN2O2S/c1-6(16)18-7-4-10(17)15(5-7)9-3-2-8(13)11(12)14-9/h2-3,7H,4-5H2,1H3
InChIKeyUBERZNOSAOUBDF-UHFFFAOYSA-N
MW380.18 g/mol
LogP2.21
Rot. Bonds2

About S-[1-(6-fluoro-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(6-fluoro-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168706694) has the molecular formula C11H10FIN2O2S and a molecular weight of 380.18 g/mol. Its IUPAC name is S-[1-(6-fluoro-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(6-fluoro-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168706694
Molecular FormulaC11H10FIN2O2S
Molecular Weight380.18 g/mol
Exact Mass379.95
IUPAC NameS-[1-(6-fluoro-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc(I)c(F)n2)C1
InChIInChI=1S/C11H10FIN2O2S/c1-6(16)18-7-4-10(17)15(5-7)9-3-2-8(13)11(12)14-9/h2-3,7H,4-5H2,1H3
InChIKeyUBERZNOSAOUBDF-UHFFFAOYSA-N
XLogP2.21
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.18
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706691
3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-iodobenzoic acid
CID 168706490
methyl 6-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyridazine-3-carboxylate
CID 168705111
S-[1-(3-chloro-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706578
S-[1-(2,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707375
S-[1-(2,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706507
S-[1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706917
S-[1-(2-fluoro-4-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706794
[1-(6-fluoro-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682613
S-[1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707114
S-[1-(2-chloro-6-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705628
S-[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168706673

Frequently Asked Questions

What is the IUPAC name of S-[1-(6-fluoro-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(6-fluoro-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168706694) is S-[1-(6-fluoro-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(6-fluoro-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(6-fluoro-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2ccc(I)c(F)n2)C1.
What is the InChIKey of S-[1-(6-fluoro-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is UBERZNOSAOUBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FIN2O2S/c1-6(16)18-7-4-10(17)15(5-7)9-3-2-8(13)11(12)14-9/h2-3,7H,4-5H2,1H3.
What are the key properties of S-[1-(6-fluoro-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(6-fluoro-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 380.18 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(6-fluoro-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168706694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).