1-(6-bromo-5-chloro-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one

C10H10BrClN2OS — CID 168671845

IUPAC1-(6-bromo-5-chloro-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1ccc(Cl)c(Br)n1
InChIInChI=1S/C10H10BrClN2OS/c11-10-7(12)1-2-8(13-10)14-4-6(5-16)3-9(14)15/h1-2,6,16H,3-5H2
InChIKeyLYFJFLWCSIUVKH-UHFFFAOYSA-N
MW321.63 g/mol
LogP2.78
Rot. Bonds2

About 1-(6-bromo-5-chloro-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(6-bromo-5-chloro-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168671845) has the molecular formula C10H10BrClN2OS and a molecular weight of 321.63 g/mol. Its IUPAC name is 1-(6-bromo-5-chloro-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(6-bromo-5-chloro-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168671845
Molecular FormulaC10H10BrClN2OS
Molecular Weight321.63 g/mol
Exact Mass319.94
IUPAC Name1-(6-bromo-5-chloro-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1ccc(Cl)c(Br)n1
InChIInChI=1S/C10H10BrClN2OS/c11-10-7(12)1-2-8(13-10)14-4-6(5-16)3-9(14)15/h1-2,6,16H,3-5H2
InChIKeyLYFJFLWCSIUVKH-UHFFFAOYSA-N
XLogP2.78
TPSA33.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.63
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670538
1-(6-chloropyridazin-3-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671631
1-(5-iodo-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670541
1-(5-bromo-4,6-dichloropyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671847
1-(2,6-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671276
1-(3-chloro-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671870
6-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 168671622
1-(4-chloro-5-iodo-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671829
1-(4-chloro-3-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671508
1-(2,6-dibromophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671218
1-(3,5-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672023
1-(6-bromo-5-iodo-2-pyridinyl)-4-sulfanylpyrrolidin-2-one
CID 168710016

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-5-chloro-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(6-bromo-5-chloro-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168671845) is 1-(6-bromo-5-chloro-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(6-bromo-5-chloro-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(6-bromo-5-chloro-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1c1ccc(Cl)c(Br)n1.
What is the InChIKey of 1-(6-bromo-5-chloro-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is LYFJFLWCSIUVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClN2OS/c11-10-7(12)1-2-8(13-10)14-4-6(5-16)3-9(14)15/h1-2,6,16H,3-5H2.
What are the key properties of 1-(6-bromo-5-chloro-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(6-bromo-5-chloro-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 321.63 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-5-chloro-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168671845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).