3-[(5-bromopyridazin-3-yl)methyl]thiolane 1,1-dioxide

C9H11BrN2O2S — CID 117105287

IUPAC3-[(5-bromopyridazin-3-yl)methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(Cc2cc(Br)cnn2)C1
InChIInChI=1S/C9H11BrN2O2S/c10-8-4-9(12-11-5-8)3-7-1-2-15(13,14)6-7/h4-5,7H,1-3,6H2
InChIKeyMQUVSDXBRSYMDQ-UHFFFAOYSA-N
MW291.17 g/mol
LogP1.22
Rot. Bonds2

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

3-[(5-bromopyridazin-3-yl)methyl]thiolane 1,1-dioxide (PubChem CID 117105287) has the molecular formula C9H11BrN2O2S and a molecular weight of 291.17 g/mol. Its IUPAC name is 3-[(5-bromopyridazin-3-yl)methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[(5-bromopyridazin-3-yl)methyl]thiolane 1,1-dioxide
PubChem CID117105287
Molecular FormulaC9H11BrN2O2S
Molecular Weight291.17 g/mol
Exact Mass289.97
IUPAC Name3-[(5-bromopyridazin-3-yl)methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(Cc2cc(Br)cnn2)C1
InChIInChI=1S/C9H11BrN2O2S/c10-8-4-9(12-11-5-8)3-7-1-2-15(13,14)6-7/h4-5,7H,1-3,6H2
InChIKeyMQUVSDXBRSYMDQ-UHFFFAOYSA-N
XLogP1.22
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.17
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromopyridazin-3-yl)methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[(5-bromopyridazin-3-yl)methyl]thiolane 1,1-dioxide (CID 117105287) is 3-[(5-bromopyridazin-3-yl)methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[(5-bromopyridazin-3-yl)methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[(5-bromopyridazin-3-yl)methyl]thiolane 1,1-dioxide is O=S1(=O)CCC(Cc2cc(Br)cnn2)C1.
What is the InChIKey of 3-[(5-bromopyridazin-3-yl)methyl]thiolane 1,1-dioxide?
The InChIKey is MQUVSDXBRSYMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O2S/c10-8-4-9(12-11-5-8)3-7-1-2-15(13,14)6-7/h4-5,7H,1-3,6H2.
What are the key properties of 3-[(5-bromopyridazin-3-yl)methyl]thiolane 1,1-dioxide?
3-[(5-bromopyridazin-3-yl)methyl]thiolane 1,1-dioxide has a molecular weight of 291.17 g/mol, XLogP of 1.22, 2 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)methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 117105287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).