1-(3,6-dichloropyridazin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one

C9H9Cl2N3OS — CID 168672047

IUPAC1-(3,6-dichloropyridazin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1cc(Cl)nnc1Cl
InChIInChI=1S/C9H9Cl2N3OS/c10-7-2-6(9(11)13-12-7)14-3-5(4-16)1-8(14)15/h2,5,16H,1,3-4H2
InChIKeyVQAGRQIDMKYUCW-UHFFFAOYSA-N
MW278.16 g/mol
LogP2.07
Rot. Bonds2

About 1-(3,6-dichloropyridazin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(3,6-dichloropyridazin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168672047) has the molecular formula C9H9Cl2N3OS and a molecular weight of 278.16 g/mol. Its IUPAC name is 1-(3,6-dichloropyridazin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3,6-dichloropyridazin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168672047
Molecular FormulaC9H9Cl2N3OS
Molecular Weight278.16 g/mol
Exact Mass276.98
IUPAC Name1-(3,6-dichloropyridazin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1cc(Cl)nnc1Cl
InChIInChI=1S/C9H9Cl2N3OS/c10-7-2-6(9(11)13-12-7)14-3-5(4-16)1-8(14)15/h2,5,16H,1,3-4H2
InChIKeyVQAGRQIDMKYUCW-UHFFFAOYSA-N
XLogP2.07
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.16
LogP ≤ 52.07
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-(3,6-dichloropyridazin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(3,6-dichloropyridazin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168672047) is 1-(3,6-dichloropyridazin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(3,6-dichloropyridazin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(3,6-dichloropyridazin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1c1cc(Cl)nnc1Cl.
What is the InChIKey of 1-(3,6-dichloropyridazin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is VQAGRQIDMKYUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2N3OS/c10-7-2-6(9(11)13-12-7)14-3-5(4-16)1-8(14)15/h2,5,16H,1,3-4H2.
What are the key properties of 1-(3,6-dichloropyridazin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(3,6-dichloropyridazin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 278.16 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dichloropyridazin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168672047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).