5-bromo-3-(thian-2-yl)-1H-pyridazin-6-one

C9H11BrN2OS — CID 117105856

IUPAC5-bromo-3-(thian-2-yl)-1H-pyridazin-6-one
SMILESO=c1[nH]nc(C2CCCCS2)cc1Br
InChIInChI=1S/C9H11BrN2OS/c10-6-5-7(11-12-9(6)13)8-3-1-2-4-14-8/h5,8H,1-4H2,(H,12,13)
InChIKeyATYLQIHDFKXBAB-UHFFFAOYSA-N
MW275.17 g/mol
LogP2.49
Rot. Bonds1

About 5-bromo-3-(thian-2-yl)-1H-pyridazin-6-one

5-bromo-3-(thian-2-yl)-1H-pyridazin-6-one (PubChem CID 117105856) has the molecular formula C9H11BrN2OS and a molecular weight of 275.17 g/mol. Its IUPAC name is 5-bromo-3-(thian-2-yl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-bromo-3-(thian-2-yl)-1H-pyridazin-6-one
PubChem CID117105856
Molecular FormulaC9H11BrN2OS
Molecular Weight275.17 g/mol
Exact Mass273.98
IUPAC Name5-bromo-3-(thian-2-yl)-1H-pyridazin-6-one
SMILESO=c1[nH]nc(C2CCCCS2)cc1Br
InChIInChI=1S/C9H11BrN2OS/c10-6-5-7(11-12-9(6)13)8-3-1-2-4-14-8/h5,8H,1-4H2,(H,12,13)
InChIKeyATYLQIHDFKXBAB-UHFFFAOYSA-N
XLogP2.49
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-3-(thian-2-yl)-1H-pyridazin-6-one
CID 117105848
5-bromo-4-cyclopentyl-2-(thian-2-yl)-1H-pyrimidin-6-one
CID 136729636
2-(thian-2-yl)-1H-pyrimidin-6-one
CID 80621116
5-bromo-3-(thian-3-ylmethyl)-1H-pyridazin-6-one
CID 117106270
5-bromo-3-(1-ethylpiperidin-3-yl)-1H-pyridazin-6-one
CID 117105642
6-bromo-7-fluoro-2-[(2R)-thiolan-2-yl]-3H-quinazolin-4-one
CID 136743812
5-bromo-4-chloro-2-(thian-2-yl)pyrimidine
CID 80622982
5-amino-3-cyclopentyl-1H-pyridazin-6-one
CID 117127183
4-hydroxy-5-iodo-2-(thian-2-yl)-1H-pyrimidin-6-one
CID 80621561
5-bromo-3-[(1-methylpiperidin-2-yl)methyl]-1H-pyridazin-6-one
CID 117106161
2-(thian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941325
5-propyl-3-(thian-2-yl)-1H-1,2,4-triazole
CID 80596502

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(thian-2-yl)-1H-pyridazin-6-one?
The IUPAC name of 5-bromo-3-(thian-2-yl)-1H-pyridazin-6-one (CID 117105856) is 5-bromo-3-(thian-2-yl)-1H-pyridazin-6-one.
What is the SMILES notation for 5-bromo-3-(thian-2-yl)-1H-pyridazin-6-one?
The canonical SMILES for 5-bromo-3-(thian-2-yl)-1H-pyridazin-6-one is O=c1[nH]nc(C2CCCCS2)cc1Br.
What is the InChIKey of 5-bromo-3-(thian-2-yl)-1H-pyridazin-6-one?
The InChIKey is ATYLQIHDFKXBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2OS/c10-6-5-7(11-12-9(6)13)8-3-1-2-4-14-8/h5,8H,1-4H2,(H,12,13).
What are the key properties of 5-bromo-3-(thian-2-yl)-1H-pyridazin-6-one?
5-bromo-3-(thian-2-yl)-1H-pyridazin-6-one has a molecular weight of 275.17 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(thian-2-yl)-1H-pyridazin-6-one is sourced from PubChem (CID 117105856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).