3-(5-bromopyridazin-3-yl)thiolane 1,1-dioxide

C8H9BrN2O2S — CID 117105018

IUPAC3-(5-bromopyridazin-3-yl)thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(c2cc(Br)cnn2)C1
InChIInChI=1S/C8H9BrN2O2S/c9-7-3-8(11-10-4-7)6-1-2-14(12,13)5-6/h3-4,6H,1-2,5H2
InChIKeyHQLXNFDTHDAQGH-UHFFFAOYSA-N
MW277.14 g/mol
LogP1.14
Rot. Bonds1

About 3-(5-bromopyridazin-3-yl)thiolane 1,1-dioxide

3-(5-bromopyridazin-3-yl)thiolane 1,1-dioxide (PubChem CID 117105018) has the molecular formula C8H9BrN2O2S and a molecular weight of 277.14 g/mol. Its IUPAC name is 3-(5-bromopyridazin-3-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(5-bromopyridazin-3-yl)thiolane 1,1-dioxide
PubChem CID117105018
Molecular FormulaC8H9BrN2O2S
Molecular Weight277.14 g/mol
Exact Mass275.96
IUPAC Name3-(5-bromopyridazin-3-yl)thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(c2cc(Br)cnn2)C1
InChIInChI=1S/C8H9BrN2O2S/c9-7-3-8(11-10-4-7)6-1-2-14(12,13)5-6/h3-4,6H,1-2,5H2
InChIKeyHQLXNFDTHDAQGH-UHFFFAOYSA-N
XLogP1.14
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.14
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Pyridazin-3-ylthiolane 1,1-dioxide
CID 117105006
6-(1,1-Dioxothiolan-3-yl)pyridazin-4-amine
CID 117105010
3-(5-Chloropyridazin-3-yl)thiolane 1,1-dioxide
CID 117105014
4-Bromo-6-(1,1-dioxothiolan-3-yl)pyridazin-3-amine
CID 117105019
3-(5-Bromo-6-chloropyridazin-3-yl)thiolane 1,1-dioxide
CID 117105021
3-(Thiolan-3-yl)pyridazine
CID 117105022
5-Bromo-3-(thiolan-3-yl)pyridazine
CID 117105034
4-Pyridazin-3-ylthiane 1,1-dioxide
CID 117105143
4-(5-Bromopyridazin-3-yl)thiane 1,1-dioxide
CID 117105155
5-Bromo-3-(thian-4-yl)pyridazine
CID 117105171
3-(Pyridazin-3-ylmethyl)thiolane 1,1-dioxide
CID 117105275
6-[(1,1-Dioxothiolan-3-yl)methyl]pyridazin-4-amine
CID 117105279

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromopyridazin-3-yl)thiolane 1,1-dioxide?
The IUPAC name of 3-(5-bromopyridazin-3-yl)thiolane 1,1-dioxide (CID 117105018) is 3-(5-bromopyridazin-3-yl)thiolane 1,1-dioxide.
What is the SMILES notation for 3-(5-bromopyridazin-3-yl)thiolane 1,1-dioxide?
The canonical SMILES for 3-(5-bromopyridazin-3-yl)thiolane 1,1-dioxide is O=S1(=O)CCC(c2cc(Br)cnn2)C1.
What is the InChIKey of 3-(5-bromopyridazin-3-yl)thiolane 1,1-dioxide?
The InChIKey is HQLXNFDTHDAQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O2S/c9-7-3-8(11-10-4-7)6-1-2-14(12,13)5-6/h3-4,6H,1-2,5H2.
What are the key properties of 3-(5-bromopyridazin-3-yl)thiolane 1,1-dioxide?
3-(5-bromopyridazin-3-yl)thiolane 1,1-dioxide has a molecular weight of 277.14 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromopyridazin-3-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 117105018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).