5-iodo-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyridazin-3-one

C12H15IN2O2S — CID 114553630

IUPAC5-iodo-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyridazin-3-one
SMILESO=c1cc(I)cnn1C1CCOC2(CCSC2)C1
InChIInChI=1S/C12H15IN2O2S/c13-9-5-11(16)15(14-7-9)10-1-3-17-12(6-10)2-4-18-8-12/h5,7,10H,1-4,6,8H2
InChIKeyCGFIVCXDMZDKOX-UHFFFAOYSA-N
MW378.24 g/mol
LogP2.08
Rot. Bonds1

About 5-iodo-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyridazin-3-one

5-iodo-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyridazin-3-one (PubChem CID 114553630) has the molecular formula C12H15IN2O2S and a molecular weight of 378.24 g/mol. Its IUPAC name is 5-iodo-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyridazin-3-one.

Molecular Properties

Compound Name5-iodo-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyridazin-3-one
PubChem CID114553630
Molecular FormulaC12H15IN2O2S
Molecular Weight378.24 g/mol
Exact Mass377.99
IUPAC Name5-iodo-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyridazin-3-one
SMILESO=c1cc(I)cnn1C1CCOC2(CCSC2)C1
InChIInChI=1S/C12H15IN2O2S/c13-9-5-11(16)15(14-7-9)10-1-3-17-12(6-10)2-4-18-8-12/h5,7,10H,1-4,6,8H2
InChIKeyCGFIVCXDMZDKOX-UHFFFAOYSA-N
XLogP2.08
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.24
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-iodo-2-(5-oxaspiro[3.5]nonan-8-yl)pyridazin-3-one
CID 114553457
4-iodo-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole
CID 79911649
1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole-4-sulfonyl chloride
CID 79911466
2-cycloheptyl-5-iodopyridazin-3-one
CID 114553728
2-methyl-N-[[2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 79910571
N-[[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]ethanamine
CID 79919706
N-(4-iodophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897657
1-[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]propan-2-amine
CID 79919128
2-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)imidazole-4-sulfonamide
CID 81341137
(1,5-dimethylpyrazol-4-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
CID 79912631
methyl 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylate
CID 103108026
N-methyl-1-[3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]methanamine
CID 79922823

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyridazin-3-one?
The IUPAC name of 5-iodo-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyridazin-3-one (CID 114553630) is 5-iodo-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyridazin-3-one.
What is the SMILES notation for 5-iodo-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyridazin-3-one?
The canonical SMILES for 5-iodo-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyridazin-3-one is O=c1cc(I)cnn1C1CCOC2(CCSC2)C1.
What is the InChIKey of 5-iodo-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyridazin-3-one?
The InChIKey is CGFIVCXDMZDKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN2O2S/c13-9-5-11(16)15(14-7-9)10-1-3-17-12(6-10)2-4-18-8-12/h5,7,10H,1-4,6,8H2.
What are the key properties of 5-iodo-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyridazin-3-one?
5-iodo-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyridazin-3-one has a molecular weight of 378.24 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyridazin-3-one is sourced from PubChem (CID 114553630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).