2-(1,1-dioxothiolan-3-yl)-1H-pyridazine-3,6-dione

C8H10N2O4S — CID 3655322

IUPAC2-(1,1-dioxothiolan-3-yl)-1H-pyridazine-3,6-dione
SMILESO=c1ccc(=O)n(C2CCS(=O)(=O)C2)[nH]1
InChIInChI=1S/C8H10N2O4S/c11-7-1-2-8(12)10(9-7)6-3-4-15(13,14)5-6/h1-2,6H,3-5H2,(H,9,11)
InChIKeyTVCFZOSMONZEEV-UHFFFAOYSA-N
MW230.24 g/mol
LogP-1.10
Rot. Bonds1

About 2-(1,1-dioxothiolan-3-yl)-1H-pyridazine-3,6-dione

2-(1,1-dioxothiolan-3-yl)-1H-pyridazine-3,6-dione (PubChem CID 3655322) has the molecular formula C8H10N2O4S and a molecular weight of 230.24 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-1H-pyridazine-3,6-dione
PubChem CID3655322
Molecular FormulaC8H10N2O4S
Molecular Weight230.24 g/mol
Exact Mass230.04
IUPAC Name2-(1,1-dioxothiolan-3-yl)-1H-pyridazine-3,6-dione
SMILESO=c1ccc(=O)n(C2CCS(=O)(=O)C2)[nH]1
InChIInChI=1S/C8H10N2O4S/c11-7-1-2-8(12)10(9-7)6-3-4-15(13,14)5-6/h1-2,6H,3-5H2,(H,9,11)
InChIKeyTVCFZOSMONZEEV-UHFFFAOYSA-N
XLogP-1.10
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 5-1.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1H-pyridazine-3,6-dione?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1H-pyridazine-3,6-dione (CID 3655322) is 2-(1,1-dioxothiolan-3-yl)-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-1H-pyridazine-3,6-dione is O=c1ccc(=O)n(C2CCS(=O)(=O)C2)[nH]1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-1H-pyridazine-3,6-dione?
The InChIKey is TVCFZOSMONZEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4S/c11-7-1-2-8(12)10(9-7)6-3-4-15(13,14)5-6/h1-2,6H,3-5H2,(H,9,11).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-1H-pyridazine-3,6-dione?
2-(1,1-dioxothiolan-3-yl)-1H-pyridazine-3,6-dione has a molecular weight of 230.24 g/mol, XLogP of -1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-1H-pyridazine-3,6-dione is sourced from PubChem (CID 3655322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).