1-(6-chloropyridazin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one

C9H10ClN3OS — CID 168672046

IUPAC1-(6-chloropyridazin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1cnnc(Cl)c1
InChIInChI=1S/C9H10ClN3OS/c10-8-2-7(3-11-12-8)13-4-6(5-15)1-9(13)14/h2-3,6,15H,1,4-5H2
InChIKeyBZZTXGFYIYZQLF-UHFFFAOYSA-N
MW243.72 g/mol
LogP1.41
Rot. Bonds2

About 1-(6-chloropyridazin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(6-chloropyridazin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168672046) has the molecular formula C9H10ClN3OS and a molecular weight of 243.72 g/mol. Its IUPAC name is 1-(6-chloropyridazin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(6-chloropyridazin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168672046
Molecular FormulaC9H10ClN3OS
Molecular Weight243.72 g/mol
Exact Mass243.02
IUPAC Name1-(6-chloropyridazin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1cnnc(Cl)c1
InChIInChI=1S/C9H10ClN3OS/c10-8-2-7(3-11-12-8)13-4-6(5-15)1-9(13)14/h2-3,6,15H,1,4-5H2
InChIKeyBZZTXGFYIYZQLF-UHFFFAOYSA-N
XLogP1.41
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.72
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloropyridazin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(6-chloropyridazin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168672046) is 1-(6-chloropyridazin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(6-chloropyridazin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(6-chloropyridazin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1c1cnnc(Cl)c1.
What is the InChIKey of 1-(6-chloropyridazin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is BZZTXGFYIYZQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3OS/c10-8-2-7(3-11-12-8)13-4-6(5-15)1-9(13)14/h2-3,6,15H,1,4-5H2.
What are the key properties of 1-(6-chloropyridazin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(6-chloropyridazin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 243.72 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloropyridazin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168672046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).