4-(5-bromo-6-chloropyridazin-3-yl)thiane 1,1-dioxide

C9H10BrClN2O2S — CID 117105158

IUPAC4-(5-bromo-6-chloropyridazin-3-yl)thiane 1,1-dioxide
SMILESO=S1(=O)CCC(c2cc(Br)c(Cl)nn2)CC1
InChIInChI=1S/C9H10BrClN2O2S/c10-7-5-8(12-13-9(7)11)6-1-3-16(14,15)4-2-6/h5-6H,1-4H2
InChIKeyLDHRJJQPJIZJBB-UHFFFAOYSA-N
MW325.62 g/mol
LogP2.18
Rot. Bonds1

About 4-(5-bromo-6-chloropyridazin-3-yl)thiane 1,1-dioxide

4-(5-bromo-6-chloropyridazin-3-yl)thiane 1,1-dioxide (PubChem CID 117105158) has the molecular formula C9H10BrClN2O2S and a molecular weight of 325.62 g/mol. Its IUPAC name is 4-(5-bromo-6-chloropyridazin-3-yl)thiane 1,1-dioxide.

Molecular Properties

Compound Name4-(5-bromo-6-chloropyridazin-3-yl)thiane 1,1-dioxide
PubChem CID117105158
Molecular FormulaC9H10BrClN2O2S
Molecular Weight325.62 g/mol
Exact Mass323.93
IUPAC Name4-(5-bromo-6-chloropyridazin-3-yl)thiane 1,1-dioxide
SMILESO=S1(=O)CCC(c2cc(Br)c(Cl)nn2)CC1
InChIInChI=1S/C9H10BrClN2O2S/c10-7-5-8(12-13-9(7)11)6-1-3-16(14,15)4-2-6/h5-6H,1-4H2
InChIKeyLDHRJJQPJIZJBB-UHFFFAOYSA-N
XLogP2.18
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.62
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-5H,7H,8H-6lambda6-thiopyrano[4,3-c]pyridazine-6,6-dione
CID 62785144
3-(6-Chloropyridazin-3-yl)thiolane 1,1-dioxide
CID 117105009
3-(5,6-Dichloropyridazin-3-yl)thiolane 1,1-dioxide
CID 117105017
3-(5-Bromo-6-chloropyridazin-3-yl)thiolane 1,1-dioxide
CID 117105021
4-Bromo-3-chloro-6-(thiolan-3-yl)pyridazine
CID 117105037
4-(6-Chloropyridazin-3-yl)thiane 1,1-dioxide
CID 117105146
3-Chloro-6-(1,1-dioxothian-4-yl)pyridazin-4-amine
CID 117105150
4-(5-Chloropyridazin-3-yl)thiane 1,1-dioxide
CID 117105151
4-Chloro-6-(1,1-dioxothian-4-yl)pyridazin-3-amine
CID 117105152
4-(5,6-Dichloropyridazin-3-yl)thiane 1,1-dioxide
CID 117105154
4-(5-Bromopyridazin-3-yl)thiane 1,1-dioxide
CID 117105155
4-Bromo-6-(1,1-dioxothian-4-yl)pyridazin-3-amine
CID 117105156

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-6-chloropyridazin-3-yl)thiane 1,1-dioxide?
The IUPAC name of 4-(5-bromo-6-chloropyridazin-3-yl)thiane 1,1-dioxide (CID 117105158) is 4-(5-bromo-6-chloropyridazin-3-yl)thiane 1,1-dioxide.
What is the SMILES notation for 4-(5-bromo-6-chloropyridazin-3-yl)thiane 1,1-dioxide?
The canonical SMILES for 4-(5-bromo-6-chloropyridazin-3-yl)thiane 1,1-dioxide is O=S1(=O)CCC(c2cc(Br)c(Cl)nn2)CC1.
What is the InChIKey of 4-(5-bromo-6-chloropyridazin-3-yl)thiane 1,1-dioxide?
The InChIKey is LDHRJJQPJIZJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClN2O2S/c10-7-5-8(12-13-9(7)11)6-1-3-16(14,15)4-2-6/h5-6H,1-4H2.
What are the key properties of 4-(5-bromo-6-chloropyridazin-3-yl)thiane 1,1-dioxide?
4-(5-bromo-6-chloropyridazin-3-yl)thiane 1,1-dioxide has a molecular weight of 325.62 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-6-chloropyridazin-3-yl)thiane 1,1-dioxide is sourced from PubChem (CID 117105158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).