5-bromo-3-[(1,1-dioxothian-4-yl)methyl]-1H-pyridazin-6-one

C10H13BrN2O3S — CID 117105429

IUPAC5-bromo-3-[(1,1-dioxothian-4-yl)methyl]-1H-pyridazin-6-one
SMILESO=c1[nH]nc(CC2CCS(=O)(=O)CC2)cc1Br
InChIInChI=1S/C10H13BrN2O3S/c11-9-6-8(12-13-10(9)14)5-7-1-3-17(15,16)4-2-7/h6-7H,1-5H2,(H,13,14)
InChIKeyNVJNFNXIALFJCC-UHFFFAOYSA-N
MW321.20 g/mol
LogP0.90
Rot. Bonds2

About 5-bromo-3-[(1,1-dioxothian-4-yl)methyl]-1H-pyridazin-6-one

5-bromo-3-[(1,1-dioxothian-4-yl)methyl]-1H-pyridazin-6-one (PubChem CID 117105429) has the molecular formula C10H13BrN2O3S and a molecular weight of 321.20 g/mol. Its IUPAC name is 5-bromo-3-[(1,1-dioxothian-4-yl)methyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-bromo-3-[(1,1-dioxothian-4-yl)methyl]-1H-pyridazin-6-one
PubChem CID117105429
Molecular FormulaC10H13BrN2O3S
Molecular Weight321.20 g/mol
Exact Mass319.98
IUPAC Name5-bromo-3-[(1,1-dioxothian-4-yl)methyl]-1H-pyridazin-6-one
SMILESO=c1[nH]nc(CC2CCS(=O)(=O)CC2)cc1Br
InChIInChI=1S/C10H13BrN2O3S/c11-9-6-8(12-13-10(9)14)5-7-1-3-17(15,16)4-2-7/h6-7H,1-5H2,(H,13,14)
InChIKeyNVJNFNXIALFJCC-UHFFFAOYSA-N
XLogP0.90
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(1,1-dioxothian-4-yl)methyl]-1H-pyridazin-6-one?
The IUPAC name of 5-bromo-3-[(1,1-dioxothian-4-yl)methyl]-1H-pyridazin-6-one (CID 117105429) is 5-bromo-3-[(1,1-dioxothian-4-yl)methyl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-bromo-3-[(1,1-dioxothian-4-yl)methyl]-1H-pyridazin-6-one?
The canonical SMILES for 5-bromo-3-[(1,1-dioxothian-4-yl)methyl]-1H-pyridazin-6-one is O=c1[nH]nc(CC2CCS(=O)(=O)CC2)cc1Br.
What is the InChIKey of 5-bromo-3-[(1,1-dioxothian-4-yl)methyl]-1H-pyridazin-6-one?
The InChIKey is NVJNFNXIALFJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O3S/c11-9-6-8(12-13-10(9)14)5-7-1-3-17(15,16)4-2-7/h6-7H,1-5H2,(H,13,14).
What are the key properties of 5-bromo-3-[(1,1-dioxothian-4-yl)methyl]-1H-pyridazin-6-one?
5-bromo-3-[(1,1-dioxothian-4-yl)methyl]-1H-pyridazin-6-one has a molecular weight of 321.20 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(1,1-dioxothian-4-yl)methyl]-1H-pyridazin-6-one is sourced from PubChem (CID 117105429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).