6-[(1,1-dioxothiolan-3-yl)methyl]pyridazin-4-amine

C9H13N3O2S — CID 117105279

IUPAC6-[(1,1-dioxothiolan-3-yl)methyl]pyridazin-4-amine
SMILESNc1cnnc(CC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C9H13N3O2S/c10-8-4-9(12-11-5-8)3-7-1-2-15(13,14)6-7/h4-5,7H,1-3,6H2,(H2,10,12)
InChIKeyQJHNAIYBJTXJLC-UHFFFAOYSA-N
MW227.29 g/mol
LogP0.04
Rot. Bonds2

About 6-[(1,1-dioxothiolan-3-yl)methyl]pyridazin-4-amine

6-[(1,1-dioxothiolan-3-yl)methyl]pyridazin-4-amine (PubChem CID 117105279) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 6-[(1,1-dioxothiolan-3-yl)methyl]pyridazin-4-amine.

Molecular Properties

Compound Name6-[(1,1-dioxothiolan-3-yl)methyl]pyridazin-4-amine
PubChem CID117105279
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name6-[(1,1-dioxothiolan-3-yl)methyl]pyridazin-4-amine
SMILESNc1cnnc(CC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C9H13N3O2S/c10-8-4-9(12-11-5-8)3-7-1-2-15(13,14)6-7/h4-5,7H,1-3,6H2,(H2,10,12)
InChIKeyQJHNAIYBJTXJLC-UHFFFAOYSA-N
XLogP0.04
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-propan-2-ylpyridazin-4-yl)methanesulfonamide
CID 153291166
3-Pyridazin-3-ylthiolane 1,1-dioxide
CID 117105006
6-(1,1-Dioxothiolan-3-yl)pyridazin-4-amine
CID 117105010
6-(1,1-Dioxothiolan-3-yl)pyridazine-3,4-diamine
CID 117105011
3-Chloro-6-(1,1-dioxothiolan-3-yl)pyridazin-4-amine
CID 117105013
3-(5-Bromopyridazin-3-yl)thiolane 1,1-dioxide
CID 117105018
6-(Thiolan-3-yl)pyridazin-4-amine
CID 117105026
4-Pyridazin-3-ylthiane 1,1-dioxide
CID 117105143
6-(1,1-Dioxothian-4-yl)pyridazin-4-amine
CID 117105147
6-(Thian-4-yl)pyridazin-4-amine
CID 117105163
3-(Pyridazin-3-ylmethyl)thiolane 1,1-dioxide
CID 117105275
6-[(1,1-Dioxothiolan-3-yl)methyl]pyridazine-3,4-diamine
CID 117105280

Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxothiolan-3-yl)methyl]pyridazin-4-amine?
The IUPAC name of 6-[(1,1-dioxothiolan-3-yl)methyl]pyridazin-4-amine (CID 117105279) is 6-[(1,1-dioxothiolan-3-yl)methyl]pyridazin-4-amine.
What is the SMILES notation for 6-[(1,1-dioxothiolan-3-yl)methyl]pyridazin-4-amine?
The canonical SMILES for 6-[(1,1-dioxothiolan-3-yl)methyl]pyridazin-4-amine is Nc1cnnc(CC2CCS(=O)(=O)C2)c1.
What is the InChIKey of 6-[(1,1-dioxothiolan-3-yl)methyl]pyridazin-4-amine?
The InChIKey is QJHNAIYBJTXJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c10-8-4-9(12-11-5-8)3-7-1-2-15(13,14)6-7/h4-5,7H,1-3,6H2,(H2,10,12).
What are the key properties of 6-[(1,1-dioxothiolan-3-yl)methyl]pyridazin-4-amine?
6-[(1,1-dioxothiolan-3-yl)methyl]pyridazin-4-amine has a molecular weight of 227.29 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxothiolan-3-yl)methyl]pyridazin-4-amine is sourced from PubChem (CID 117105279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).