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

C9H11ClN2O3S — CID 117105285

IUPAC5-chloro-3-[(1,1-dioxothiolan-3-yl)methyl]-1H-pyridazin-6-one
SMILESO=c1[nH]nc(CC2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C9H11ClN2O3S/c10-8-4-7(11-12-9(8)13)3-6-1-2-16(14,15)5-6/h4,6H,1-3,5H2,(H,12,13)
InChIKeyYTZKNGQQHUVOEK-UHFFFAOYSA-N
MW262.72 g/mol
LogP0.40
Rot. Bonds2

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

5-chloro-3-[(1,1-dioxothiolan-3-yl)methyl]-1H-pyridazin-6-one (PubChem CID 117105285) has the molecular formula C9H11ClN2O3S and a molecular weight of 262.72 g/mol. Its IUPAC name is 5-chloro-3-[(1,1-dioxothiolan-3-yl)methyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-3-[(1,1-dioxothiolan-3-yl)methyl]-1H-pyridazin-6-one
PubChem CID117105285
Molecular FormulaC9H11ClN2O3S
Molecular Weight262.72 g/mol
Exact Mass262.02
IUPAC Name5-chloro-3-[(1,1-dioxothiolan-3-yl)methyl]-1H-pyridazin-6-one
SMILESO=c1[nH]nc(CC2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C9H11ClN2O3S/c10-8-4-7(11-12-9(8)13)3-6-1-2-16(14,15)5-6/h4,6H,1-3,5H2,(H,12,13)
InChIKeyYTZKNGQQHUVOEK-UHFFFAOYSA-N
XLogP0.40
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.72
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-3-[(1,1-dioxothian-4-yl)methyl]-1H-pyridazin-6-one
CID 117105429
5-chloro-3-(pyrrolidin-3-ylmethyl)-1H-pyridazin-6-one
CID 117105327
5-chloro-3-[(1,1-dioxothian-2-yl)methyl]-1H-pyridazin-6-one
CID 117106110
3-[(4-chloro-2-fluorophenyl)methyl]thiolane 1,1-dioxide
CID 160778148
[5-[(1,1-dioxothiolan-3-yl)methyl]-1,2-oxazol-3-yl]methanamine
CID 115093912
2,6-dichloro-1-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,4-diamine
CID 106890288
5-amino-3-[(1-methylpiperidin-4-yl)methyl]-1H-pyridazin-6-one
CID 117105458
4-[[3-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl]aniline
CID 82569447
4-[(5-chloropyridazin-3-yl)methyl]thiane 1,1-dioxide
CID 117105423
2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-amine
CID 117153862
[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazol-4-yl]methanol
CID 115087903
5-[(1,1-dioxothian-3-yl)methyl]-1H-pyrazole-3-carboxylic acid
CID 115092859

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(1,1-dioxothiolan-3-yl)methyl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-3-[(1,1-dioxothiolan-3-yl)methyl]-1H-pyridazin-6-one (CID 117105285) is 5-chloro-3-[(1,1-dioxothiolan-3-yl)methyl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-3-[(1,1-dioxothiolan-3-yl)methyl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-3-[(1,1-dioxothiolan-3-yl)methyl]-1H-pyridazin-6-one is O=c1[nH]nc(CC2CCS(=O)(=O)C2)cc1Cl.
What is the InChIKey of 5-chloro-3-[(1,1-dioxothiolan-3-yl)methyl]-1H-pyridazin-6-one?
The InChIKey is YTZKNGQQHUVOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O3S/c10-8-4-7(11-12-9(8)13)3-6-1-2-16(14,15)5-6/h4,6H,1-3,5H2,(H,12,13).
What are the key properties of 5-chloro-3-[(1,1-dioxothiolan-3-yl)methyl]-1H-pyridazin-6-one?
5-chloro-3-[(1,1-dioxothiolan-3-yl)methyl]-1H-pyridazin-6-one has a molecular weight of 262.72 g/mol, XLogP of 0.40, 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-dioxothiolan-3-yl)methyl]-1H-pyridazin-6-one is sourced from PubChem (CID 117105285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).