1-(2,6-dibromo-4-pyridinyl)-4-sulfanylpyrrolidin-2-one

C9H8Br2N2OS — CID 168710389

IUPAC1-(2,6-dibromo-4-pyridinyl)-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1c1cc(Br)nc(Br)c1
InChIInChI=1S/C9H8Br2N2OS/c10-7-1-5(2-8(11)12-7)13-4-6(15)3-9(13)14/h1-2,6,15H,3-4H2
InChIKeyVJVWICJZBZUFCB-UHFFFAOYSA-N
MW352.05 g/mol
LogP2.64
Rot. Bonds1

About 1-(2,6-dibromo-4-pyridinyl)-4-sulfanylpyrrolidin-2-one

1-(2,6-dibromo-4-pyridinyl)-4-sulfanylpyrrolidin-2-one (PubChem CID 168710389) has the molecular formula C9H8Br2N2OS and a molecular weight of 352.05 g/mol. Its IUPAC name is 1-(2,6-dibromo-4-pyridinyl)-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,6-dibromo-4-pyridinyl)-4-sulfanylpyrrolidin-2-one
PubChem CID168710389
Molecular FormulaC9H8Br2N2OS
Molecular Weight352.05 g/mol
Exact Mass349.87
IUPAC Name1-(2,6-dibromo-4-pyridinyl)-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1c1cc(Br)nc(Br)c1
InChIInChI=1S/C9H8Br2N2OS/c10-7-1-5(2-8(11)12-7)13-4-6(15)3-9(13)14/h1-2,6,15H,3-4H2
InChIKeyVJVWICJZBZUFCB-UHFFFAOYSA-N
XLogP2.64
TPSA33.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.05
LogP ≤ 52.64
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-(2,6-dibromo-4-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715899
5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 168710407
1-[3,5-bis(hydroxymethyl)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168710420
1-pyridazin-4-yl-4-sulfanylpyrrolidin-2-one
CID 168710654
1-(4-aminophenyl)-4-sulfanylpyrrolidin-2-one
CID 168709982
1-(6-bromo-5-iodo-2-pyridinyl)-4-sulfanylpyrrolidin-2-one
CID 168710016
1-(3-aminophenyl)-4-sulfanylpyrrolidin-2-one
CID 168710578
1-(4-bromo-2,6-difluorophenyl)-4-sulfanylpyrrolidin-2-one
CID 168709708
1-(6-chloro-5-methyl-3-pyridinyl)-4-sulfanylpyrrolidin-2-one
CID 168709041
1-(4-phenylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168709962
1-(2-methyl-1,3-benzoxazol-6-yl)-4-sulfanylpyrrolidin-2-one
CID 168709157
1-(3H-benzimidazol-5-yl)-4-sulfanylpyrrolidin-2-one
CID 168709953

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dibromo-4-pyridinyl)-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-(2,6-dibromo-4-pyridinyl)-4-sulfanylpyrrolidin-2-one (CID 168710389) is 1-(2,6-dibromo-4-pyridinyl)-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(2,6-dibromo-4-pyridinyl)-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(2,6-dibromo-4-pyridinyl)-4-sulfanylpyrrolidin-2-one is O=C1CC(S)CN1c1cc(Br)nc(Br)c1.
What is the InChIKey of 1-(2,6-dibromo-4-pyridinyl)-4-sulfanylpyrrolidin-2-one?
The InChIKey is VJVWICJZBZUFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2N2OS/c10-7-1-5(2-8(11)12-7)13-4-6(15)3-9(13)14/h1-2,6,15H,3-4H2.
What are the key properties of 1-(2,6-dibromo-4-pyridinyl)-4-sulfanylpyrrolidin-2-one?
1-(2,6-dibromo-4-pyridinyl)-4-sulfanylpyrrolidin-2-one has a molecular weight of 352.05 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dibromo-4-pyridinyl)-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168710389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).