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

C10H13BrN2OS — CID 117106270

IUPAC5-bromo-3-(thian-3-ylmethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]nc(CC2CCCSC2)cc1Br
InChIInChI=1S/C10H13BrN2OS/c11-9-5-8(12-13-10(9)14)4-7-2-1-3-15-6-7/h5,7H,1-4,6H2,(H,13,14)
InChIKeyKUSAMRXEIRCLRJ-UHFFFAOYSA-N
MW289.20 g/mol
LogP2.22
Rot. Bonds2

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

5-bromo-3-(thian-3-ylmethyl)-1H-pyridazin-6-one (PubChem CID 117106270) has the molecular formula C10H13BrN2OS and a molecular weight of 289.20 g/mol. Its IUPAC name is 5-bromo-3-(thian-3-ylmethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-bromo-3-(thian-3-ylmethyl)-1H-pyridazin-6-one
PubChem CID117106270
Molecular FormulaC10H13BrN2OS
Molecular Weight289.20 g/mol
Exact Mass287.99
IUPAC Name5-bromo-3-(thian-3-ylmethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]nc(CC2CCCSC2)cc1Br
InChIInChI=1S/C10H13BrN2OS/c11-9-5-8(12-13-10(9)14)4-7-2-1-3-15-6-7/h5,7H,1-4,6H2,(H,13,14)
InChIKeyKUSAMRXEIRCLRJ-UHFFFAOYSA-N
XLogP2.22
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.20
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-3-[(1,1-dioxothian-4-yl)methyl]-1H-pyridazin-6-one
CID 117105429
5-bromo-3-(pyrrolidin-3-ylmethyl)-1H-pyridazin-6-one
CID 117105335
4-bromo-6-(thian-3-ylmethyl)pyridazin-3-amine
CID 117106269
5-bromo-3-[(1-methylpiperidin-2-yl)methyl]-1H-pyridazin-6-one
CID 117106161
5-bromo-3-ethyl-1H-pyridazin-6-one
CID 117106895
6-(thian-3-ylmethyl)pyridazine-3,4-diamine
CID 117106261
8-bromo-2-(thian-3-ylmethyl)imidazo[1,2-a]pyridine
CID 117136980
5-bromo-3-(thian-2-yl)-1H-pyridazin-6-one
CID 117105856
5-bromo-3-(methoxymethyl)-1H-pyridazin-6-one
CID 117104948
3-methoxy-6-(thian-3-ylmethyl)pyridazin-4-amine
CID 117106344
3-bromo-5-(thian-3-ylmethyl)-1,2,4-oxadiazole
CID 115078468
7-bromo-3-(thian-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 117144306

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(thian-3-ylmethyl)-1H-pyridazin-6-one?
The IUPAC name of 5-bromo-3-(thian-3-ylmethyl)-1H-pyridazin-6-one (CID 117106270) is 5-bromo-3-(thian-3-ylmethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 5-bromo-3-(thian-3-ylmethyl)-1H-pyridazin-6-one?
The canonical SMILES for 5-bromo-3-(thian-3-ylmethyl)-1H-pyridazin-6-one is O=c1[nH]nc(CC2CCCSC2)cc1Br.
What is the InChIKey of 5-bromo-3-(thian-3-ylmethyl)-1H-pyridazin-6-one?
The InChIKey is KUSAMRXEIRCLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2OS/c11-9-5-8(12-13-10(9)14)4-7-2-1-3-15-6-7/h5,7H,1-4,6H2,(H,13,14).
What are the key properties of 5-bromo-3-(thian-3-ylmethyl)-1H-pyridazin-6-one?
5-bromo-3-(thian-3-ylmethyl)-1H-pyridazin-6-one has a molecular weight of 289.20 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(thian-3-ylmethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 117106270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).