3-chloro-6-(1,1-dioxothiolan-3-yl)pyridazin-4-amine

C8H10ClN3O2S — CID 117105013

IUPAC3-chloro-6-(1,1-dioxothiolan-3-yl)pyridazin-4-amine
SMILESNc1cc(C2CCS(=O)(=O)C2)nnc1Cl
InChIInChI=1S/C8H10ClN3O2S/c9-8-6(10)3-7(11-12-8)5-1-2-15(13,14)4-5/h3,5H,1-2,4H2,(H2,10,11)
InChIKeyYDZKJBHDWQBUTK-UHFFFAOYSA-N
MW247.71 g/mol
LogP0.61
Rot. Bonds1

About 3-chloro-6-(1,1-dioxothiolan-3-yl)pyridazin-4-amine

3-chloro-6-(1,1-dioxothiolan-3-yl)pyridazin-4-amine (PubChem CID 117105013) has the molecular formula C8H10ClN3O2S and a molecular weight of 247.71 g/mol. Its IUPAC name is 3-chloro-6-(1,1-dioxothiolan-3-yl)pyridazin-4-amine.

Molecular Properties

Compound Name3-chloro-6-(1,1-dioxothiolan-3-yl)pyridazin-4-amine
PubChem CID117105013
Molecular FormulaC8H10ClN3O2S
Molecular Weight247.71 g/mol
Exact Mass247.02
IUPAC Name3-chloro-6-(1,1-dioxothiolan-3-yl)pyridazin-4-amine
SMILESNc1cc(C2CCS(=O)(=O)C2)nnc1Cl
InChIInChI=1S/C8H10ClN3O2S/c9-8-6(10)3-7(11-12-8)5-1-2-15(13,14)4-5/h3,5H,1-2,4H2,(H2,10,11)
InChIKeyYDZKJBHDWQBUTK-UHFFFAOYSA-N
XLogP0.61
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.71
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(1,1-dioxothiolan-3-yl)pyridazin-4-amine?
The IUPAC name of 3-chloro-6-(1,1-dioxothiolan-3-yl)pyridazin-4-amine (CID 117105013) is 3-chloro-6-(1,1-dioxothiolan-3-yl)pyridazin-4-amine.
What is the SMILES notation for 3-chloro-6-(1,1-dioxothiolan-3-yl)pyridazin-4-amine?
The canonical SMILES for 3-chloro-6-(1,1-dioxothiolan-3-yl)pyridazin-4-amine is Nc1cc(C2CCS(=O)(=O)C2)nnc1Cl.
What is the InChIKey of 3-chloro-6-(1,1-dioxothiolan-3-yl)pyridazin-4-amine?
The InChIKey is YDZKJBHDWQBUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O2S/c9-8-6(10)3-7(11-12-8)5-1-2-15(13,14)4-5/h3,5H,1-2,4H2,(H2,10,11).
What are the key properties of 3-chloro-6-(1,1-dioxothiolan-3-yl)pyridazin-4-amine?
3-chloro-6-(1,1-dioxothiolan-3-yl)pyridazin-4-amine has a molecular weight of 247.71 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(1,1-dioxothiolan-3-yl)pyridazin-4-amine is sourced from PubChem (CID 117105013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).