2-[(5-bromo-6-methoxypyridazin-3-yl)methyl]thiane 1,1-dioxide

C11H15BrN2O3S — CID 117106203

IUPAC2-[(5-bromo-6-methoxypyridazin-3-yl)methyl]thiane 1,1-dioxide
SMILESCOc1nnc(CC2CCCCS2(=O)=O)cc1Br
InChIInChI=1S/C11H15BrN2O3S/c1-17-11-10(12)7-8(13-14-11)6-9-4-2-3-5-18(9,15)16/h7,9H,2-6H2,1H3
InChIKeyFTVAEJLNBUEWPQ-UHFFFAOYSA-N
MW335.22 g/mol
LogP1.76
Rot. Bonds3

About 2-[(5-bromo-6-methoxypyridazin-3-yl)methyl]thiane 1,1-dioxide

2-[(5-bromo-6-methoxypyridazin-3-yl)methyl]thiane 1,1-dioxide (PubChem CID 117106203) has the molecular formula C11H15BrN2O3S and a molecular weight of 335.22 g/mol. Its IUPAC name is 2-[(5-bromo-6-methoxypyridazin-3-yl)methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name2-[(5-bromo-6-methoxypyridazin-3-yl)methyl]thiane 1,1-dioxide
PubChem CID117106203
Molecular FormulaC11H15BrN2O3S
Molecular Weight335.22 g/mol
Exact Mass334.00
IUPAC Name2-[(5-bromo-6-methoxypyridazin-3-yl)methyl]thiane 1,1-dioxide
SMILESCOc1nnc(CC2CCCCS2(=O)=O)cc1Br
InChIInChI=1S/C11H15BrN2O3S/c1-17-11-10(12)7-8(13-14-11)6-9-4-2-3-5-18(9,15)16/h7,9H,2-6H2,1H3
InChIKeyFTVAEJLNBUEWPQ-UHFFFAOYSA-N
XLogP1.76
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-3-methoxy-6-[(1-methylpiperidin-4-yl)methyl]pyridazine
CID 117105528
4-bromo-3-methoxy-6-[(1-methylpiperidin-2-yl)methyl]pyridazine
CID 117106215
2-(5-bromo-6-methoxypyridazin-3-yl)thiolane 1,1-dioxide
CID 117105789
4-bromo-3-methoxy-6-(thian-4-ylmethyl)pyridazine
CID 117105520
4-bromo-3-methoxy-6-(methoxymethyl)pyridazine
CID 117104956
2-(5-chloro-6-methoxypyridazin-3-yl)thiane 1,1-dioxide
CID 117105927
2-[(8-methoxyimidazo[1,2-a]pyridin-2-yl)methyl]thiane 1,1-dioxide
CID 117136792
5-chloro-3-[(1,1-dioxothian-2-yl)methyl]-1H-pyridazin-6-one
CID 117106110
2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]thiane 1,1-dioxide
CID 117129937
2-[(5-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methyl]thiane 1,1-dioxide
CID 117132118
N-[(3-bromo-4-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81039565
2-[(1,1-dioxothian-2-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-ol
CID 117157950

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-6-methoxypyridazin-3-yl)methyl]thiane 1,1-dioxide?
The IUPAC name of 2-[(5-bromo-6-methoxypyridazin-3-yl)methyl]thiane 1,1-dioxide (CID 117106203) is 2-[(5-bromo-6-methoxypyridazin-3-yl)methyl]thiane 1,1-dioxide.
What is the SMILES notation for 2-[(5-bromo-6-methoxypyridazin-3-yl)methyl]thiane 1,1-dioxide?
The canonical SMILES for 2-[(5-bromo-6-methoxypyridazin-3-yl)methyl]thiane 1,1-dioxide is COc1nnc(CC2CCCCS2(=O)=O)cc1Br.
What is the InChIKey of 2-[(5-bromo-6-methoxypyridazin-3-yl)methyl]thiane 1,1-dioxide?
The InChIKey is FTVAEJLNBUEWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O3S/c1-17-11-10(12)7-8(13-14-11)6-9-4-2-3-5-18(9,15)16/h7,9H,2-6H2,1H3.
What are the key properties of 2-[(5-bromo-6-methoxypyridazin-3-yl)methyl]thiane 1,1-dioxide?
2-[(5-bromo-6-methoxypyridazin-3-yl)methyl]thiane 1,1-dioxide has a molecular weight of 335.22 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-6-methoxypyridazin-3-yl)methyl]thiane 1,1-dioxide is sourced from PubChem (CID 117106203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).