1-(6-bromo-5-iodo-2-pyridinyl)-4-sulfanylpyrrolidin-2-one

C9H8BrIN2OS — CID 168710016

IUPAC1-(6-bromo-5-iodo-2-pyridinyl)-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1c1ccc(I)c(Br)n1
InChIInChI=1S/C9H8BrIN2OS/c10-9-6(11)1-2-7(12-9)13-4-5(15)3-8(13)14/h1-2,5,15H,3-4H2
InChIKeyNUFBARLCZJDXKK-UHFFFAOYSA-N
MW399.05 g/mol
LogP2.48
Rot. Bonds1

About 1-(6-bromo-5-iodo-2-pyridinyl)-4-sulfanylpyrrolidin-2-one

1-(6-bromo-5-iodo-2-pyridinyl)-4-sulfanylpyrrolidin-2-one (PubChem CID 168710016) has the molecular formula C9H8BrIN2OS and a molecular weight of 399.05 g/mol. Its IUPAC name is 1-(6-bromo-5-iodo-2-pyridinyl)-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(6-bromo-5-iodo-2-pyridinyl)-4-sulfanylpyrrolidin-2-one
PubChem CID168710016
Molecular FormulaC9H8BrIN2OS
Molecular Weight399.05 g/mol
Exact Mass397.86
IUPAC Name1-(6-bromo-5-iodo-2-pyridinyl)-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1c1ccc(I)c(Br)n1
InChIInChI=1S/C9H8BrIN2OS/c10-9-6(11)1-2-7(12-9)13-4-5(15)3-8(13)14/h1-2,5,15H,3-4H2
InChIKeyNUFBARLCZJDXKK-UHFFFAOYSA-N
XLogP2.48
TPSA33.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.05
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

S-[[1-(6-bromo-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668285
1-(6-chloro-5-methyl-2-pyridinyl)-4-sulfanylpyrrolidin-2-one
CID 168709069
1-(2,6-dibromo-4-pyridinyl)-4-sulfanylpyrrolidin-2-one
CID 168710389
1-(5-iodo-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670541
1-(6-bromo-5-chloro-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671845
[1-(6-fluoro-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682613
1-(5,6-dibromo-2-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168686161
1-(4-fluoro-2-iodophenyl)-4-sulfanylpyrrolidin-2-one
CID 168710105
S-[1-(6-fluoro-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706694
4-(hydroxymethyl)-1-(5-iodo-6-methyl-2-pyridinyl)pyrrolidin-2-one
CID 168662716
4-ethenyl-1-(5-iodo-6-methyl-2-pyridinyl)pyrrolidin-2-one
CID 168684859
1-(2-chloro-6-methylpyrimidin-4-yl)-4-sulfanylpyrrolidin-2-one
CID 168709142

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-5-iodo-2-pyridinyl)-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-(6-bromo-5-iodo-2-pyridinyl)-4-sulfanylpyrrolidin-2-one (CID 168710016) is 1-(6-bromo-5-iodo-2-pyridinyl)-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(6-bromo-5-iodo-2-pyridinyl)-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(6-bromo-5-iodo-2-pyridinyl)-4-sulfanylpyrrolidin-2-one is O=C1CC(S)CN1c1ccc(I)c(Br)n1.
What is the InChIKey of 1-(6-bromo-5-iodo-2-pyridinyl)-4-sulfanylpyrrolidin-2-one?
The InChIKey is NUFBARLCZJDXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrIN2OS/c10-9-6(11)1-2-7(12-9)13-4-5(15)3-8(13)14/h1-2,5,15H,3-4H2.
What are the key properties of 1-(6-bromo-5-iodo-2-pyridinyl)-4-sulfanylpyrrolidin-2-one?
1-(6-bromo-5-iodo-2-pyridinyl)-4-sulfanylpyrrolidin-2-one has a molecular weight of 399.05 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-5-iodo-2-pyridinyl)-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168710016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).