2-(5-bromo-6-methoxypyridazin-3-yl)thiolane 1,1-dioxide

C9H11BrN2O3S — CID 117105789

IUPAC2-(5-bromo-6-methoxypyridazin-3-yl)thiolane 1,1-dioxide
SMILESCOc1nnc(C2CCCS2(=O)=O)cc1Br
InChIInChI=1S/C9H11BrN2O3S/c1-15-9-6(10)5-7(11-12-9)8-3-2-4-16(8,13)14/h5,8H,2-4H2,1H3
InChIKeyNMLJZMVNHGQVCA-UHFFFAOYSA-N
MW307.17 g/mol
LogP1.50
Rot. Bonds2

About 2-(5-bromo-6-methoxypyridazin-3-yl)thiolane 1,1-dioxide

2-(5-bromo-6-methoxypyridazin-3-yl)thiolane 1,1-dioxide (PubChem CID 117105789) has the molecular formula C9H11BrN2O3S and a molecular weight of 307.17 g/mol. Its IUPAC name is 2-(5-bromo-6-methoxypyridazin-3-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name2-(5-bromo-6-methoxypyridazin-3-yl)thiolane 1,1-dioxide
PubChem CID117105789
Molecular FormulaC9H11BrN2O3S
Molecular Weight307.17 g/mol
Exact Mass305.97
IUPAC Name2-(5-bromo-6-methoxypyridazin-3-yl)thiolane 1,1-dioxide
SMILESCOc1nnc(C2CCCS2(=O)=O)cc1Br
InChIInChI=1S/C9H11BrN2O3S/c1-15-9-6(10)5-7(11-12-9)8-3-2-4-16(8,13)14/h5,8H,2-4H2,1H3
InChIKeyNMLJZMVNHGQVCA-UHFFFAOYSA-N
XLogP1.50
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.17
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-6-methoxypyridazin-3-yl)thiolane 1,1-dioxide?
The IUPAC name of 2-(5-bromo-6-methoxypyridazin-3-yl)thiolane 1,1-dioxide (CID 117105789) is 2-(5-bromo-6-methoxypyridazin-3-yl)thiolane 1,1-dioxide.
What is the SMILES notation for 2-(5-bromo-6-methoxypyridazin-3-yl)thiolane 1,1-dioxide?
The canonical SMILES for 2-(5-bromo-6-methoxypyridazin-3-yl)thiolane 1,1-dioxide is COc1nnc(C2CCCS2(=O)=O)cc1Br.
What is the InChIKey of 2-(5-bromo-6-methoxypyridazin-3-yl)thiolane 1,1-dioxide?
The InChIKey is NMLJZMVNHGQVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O3S/c1-15-9-6(10)5-7(11-12-9)8-3-2-4-16(8,13)14/h5,8H,2-4H2,1H3.
What are the key properties of 2-(5-bromo-6-methoxypyridazin-3-yl)thiolane 1,1-dioxide?
2-(5-bromo-6-methoxypyridazin-3-yl)thiolane 1,1-dioxide has a molecular weight of 307.17 g/mol, XLogP of 1.50, 2 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)thiolane 1,1-dioxide is sourced from PubChem (CID 117105789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).