5-chloro-3-[(1,1-dioxothian-2-yl)methyl]-1H-pyridazin-6-one

C10H13ClN2O3S — CID 117106110

IUPAC5-chloro-3-[(1,1-dioxothian-2-yl)methyl]-1H-pyridazin-6-one
SMILESO=c1[nH]nc(CC2CCCCS2(=O)=O)cc1Cl
InChIInChI=1S/C10H13ClN2O3S/c11-9-6-7(12-13-10(9)14)5-8-3-1-2-4-17(8,15)16/h6,8H,1-5H2,(H,13,14)
InChIKeyPIXCYMWUSZJKCC-UHFFFAOYSA-N
MW276.75 g/mol
LogP0.93
Rot. Bonds2

About 5-chloro-3-[(1,1-dioxothian-2-yl)methyl]-1H-pyridazin-6-one

5-chloro-3-[(1,1-dioxothian-2-yl)methyl]-1H-pyridazin-6-one (PubChem CID 117106110) has the molecular formula C10H13ClN2O3S and a molecular weight of 276.75 g/mol. Its IUPAC name is 5-chloro-3-[(1,1-dioxothian-2-yl)methyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-3-[(1,1-dioxothian-2-yl)methyl]-1H-pyridazin-6-one
PubChem CID117106110
Molecular FormulaC10H13ClN2O3S
Molecular Weight276.75 g/mol
Exact Mass276.03
IUPAC Name5-chloro-3-[(1,1-dioxothian-2-yl)methyl]-1H-pyridazin-6-one
SMILESO=c1[nH]nc(CC2CCCCS2(=O)=O)cc1Cl
InChIInChI=1S/C10H13ClN2O3S/c11-9-6-7(12-13-10(9)14)5-8-3-1-2-4-17(8,15)16/h6,8H,1-5H2,(H,13,14)
InChIKeyPIXCYMWUSZJKCC-UHFFFAOYSA-N
XLogP0.93
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.75
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-3-[(1,1-dioxothiolan-3-yl)methyl]-1H-pyridazin-6-one
CID 117105285
5-chloro-3-(pyrrolidin-3-ylmethyl)-1H-pyridazin-6-one
CID 117105327
2-[(5-chloroimidazo[1,2-a]pyridin-2-yl)methyl]thiane 1,1-dioxide
CID 117132170
2-[(5-bromo-6-methoxypyridazin-3-yl)methyl]thiane 1,1-dioxide
CID 117106203
5-bromo-3-[(1,1-dioxothian-4-yl)methyl]-1H-pyridazin-6-one
CID 117105429
2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]thiane 1,1-dioxide
CID 117129937
2-[(1,1-dioxothian-2-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-ol
CID 117157950
3-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-oxazol-4-yl]propanoic acid
CID 115083344
5-chloro-3-(oxolan-2-yl)-1H-pyridazin-6-one
CID 117105684
5-chloro-3-(1-methylpiperidin-4-yl)-1H-pyridazin-6-one
CID 117105191
2-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)thiane 1,1-dioxide
CID 117166954
[(2R)-1,1-dioxothian-2-yl]methanol
CID 94865465

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(1,1-dioxothian-2-yl)methyl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-3-[(1,1-dioxothian-2-yl)methyl]-1H-pyridazin-6-one (CID 117106110) is 5-chloro-3-[(1,1-dioxothian-2-yl)methyl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-3-[(1,1-dioxothian-2-yl)methyl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-3-[(1,1-dioxothian-2-yl)methyl]-1H-pyridazin-6-one is O=c1[nH]nc(CC2CCCCS2(=O)=O)cc1Cl.
What is the InChIKey of 5-chloro-3-[(1,1-dioxothian-2-yl)methyl]-1H-pyridazin-6-one?
The InChIKey is PIXCYMWUSZJKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O3S/c11-9-6-7(12-13-10(9)14)5-8-3-1-2-4-17(8,15)16/h6,8H,1-5H2,(H,13,14).
What are the key properties of 5-chloro-3-[(1,1-dioxothian-2-yl)methyl]-1H-pyridazin-6-one?
5-chloro-3-[(1,1-dioxothian-2-yl)methyl]-1H-pyridazin-6-one has a molecular weight of 276.75 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(1,1-dioxothian-2-yl)methyl]-1H-pyridazin-6-one is sourced from PubChem (CID 117106110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).