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

C11H13BrN2OS — CID 168670538

IUPAC1-(5-bromo-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCc1nc(N2CC(CS)CC2=O)ccc1Br
InChIInChI=1S/C11H13BrN2OS/c1-7-9(12)2-3-10(13-7)14-5-8(6-16)4-11(14)15/h2-3,8,16H,4-6H2,1H3
InChIKeyJZYBLEIPDLFWIR-UHFFFAOYSA-N
MW301.21 g/mol
LogP2.44
Rot. Bonds2

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

1-(5-bromo-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168670538) has the molecular formula C11H13BrN2OS and a molecular weight of 301.21 g/mol. Its IUPAC name is 1-(5-bromo-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-bromo-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168670538
Molecular FormulaC11H13BrN2OS
Molecular Weight301.21 g/mol
Exact Mass299.99
IUPAC Name1-(5-bromo-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCc1nc(N2CC(CS)CC2=O)ccc1Br
InChIInChI=1S/C11H13BrN2OS/c1-7-9(12)2-3-10(13-7)14-5-8(6-16)4-11(14)15/h2-3,8,16H,4-6H2,1H3
InChIKeyJZYBLEIPDLFWIR-UHFFFAOYSA-N
XLogP2.44
TPSA33.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.21
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-iodo-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670541
[1-(5-bromo-6-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681534
1-(6-bromo-5-chloro-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671845
1-(5-bromo-6-methyl-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711783
1-(2-bromo-5-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670432
1-(2,6-dibromophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671218
1-(6-chloropyridazin-3-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671631
4-(hydroxymethyl)-1-(5-iodo-6-methyl-2-pyridinyl)pyrrolidin-2-one
CID 168662716
6-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 168671622
1-(2-bromo-4-chloro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670611
[1-(5-cyano-6-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681535
1-(5-bromo-4,6-dimethyl-2-pyridinyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168504642

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(5-bromo-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168670538) is 1-(5-bromo-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(5-bromo-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(5-bromo-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one is Cc1nc(N2CC(CS)CC2=O)ccc1Br.
What is the InChIKey of 1-(5-bromo-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is JZYBLEIPDLFWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2OS/c1-7-9(12)2-3-10(13-7)14-5-8(6-16)4-11(14)15/h2-3,8,16H,4-6H2,1H3.
What are the key properties of 1-(5-bromo-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(5-bromo-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 301.21 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168670538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).