3-butoxy-6-sulfanyl-1H-pyridazin-4-one

C8H12N2O2S — CID 173439516

IUPAC3-butoxy-6-sulfanyl-1H-pyridazin-4-one
SMILESCCCCOc1n[nH]c(S)cc1=O
InChIInChI=1S/C8H12N2O2S/c1-2-3-4-12-8-6(11)5-7(13)9-10-8/h5H,2-4H2,1H3,(H2,9,11,13)
InChIKeyJRCIDLLZLYCGQW-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.24
Rot. Bonds4

About 3-butoxy-6-sulfanyl-1H-pyridazin-4-one

3-butoxy-6-sulfanyl-1H-pyridazin-4-one (PubChem CID 173439516) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 3-butoxy-6-sulfanyl-1H-pyridazin-4-one.

Molecular Properties

Compound Name3-butoxy-6-sulfanyl-1H-pyridazin-4-one
PubChem CID173439516
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name3-butoxy-6-sulfanyl-1H-pyridazin-4-one
SMILESCCCCOc1n[nH]c(S)cc1=O
InChIInChI=1S/C8H12N2O2S/c1-2-3-4-12-8-6(11)5-7(13)9-10-8/h5H,2-4H2,1H3,(H2,9,11,13)
InChIKeyJRCIDLLZLYCGQW-UHFFFAOYSA-N
XLogP1.24
TPSA54.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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3-butoxy-6-methoxy-1H-pyrazin-2-one
CID 20528980
5-heptoxy-1H-1,2,4-triazole
CID 67915767
5-amino-3-(4-butoxyphenyl)-1H-pyridazin-6-one
CID 82467525
5-pentoxy-3H-1,3,4-oxadiazol-2-one
CID 67876772
1,3,5-tributoxybenzene
CID 15933337
4-butoxy-2,6-dimethylbenzenethiol
CID 91655340
5-[(4-butoxyphenyl)methyl]-3-methyl-1H-pyridazin-6-one
CID 53417824
4-butyl-3-ethoxy-1H-pyrano[3,2-d]pyrazol-6-one
CID 46701432
4-dodecoxy-5-(4-dodecoxy-2-methyl-1,3-thiazol-5-yl)-2-methyl-1,3-thiazole
CID 59523074

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-6-sulfanyl-1H-pyridazin-4-one?
The IUPAC name of 3-butoxy-6-sulfanyl-1H-pyridazin-4-one (CID 173439516) is 3-butoxy-6-sulfanyl-1H-pyridazin-4-one.
What is the SMILES notation for 3-butoxy-6-sulfanyl-1H-pyridazin-4-one?
The canonical SMILES for 3-butoxy-6-sulfanyl-1H-pyridazin-4-one is CCCCOc1n[nH]c(S)cc1=O.
What is the InChIKey of 3-butoxy-6-sulfanyl-1H-pyridazin-4-one?
The InChIKey is JRCIDLLZLYCGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-2-3-4-12-8-6(11)5-7(13)9-10-8/h5H,2-4H2,1H3,(H2,9,11,13).
What are the key properties of 3-butoxy-6-sulfanyl-1H-pyridazin-4-one?
3-butoxy-6-sulfanyl-1H-pyridazin-4-one has a molecular weight of 200.26 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-6-sulfanyl-1H-pyridazin-4-one is sourced from PubChem (CID 173439516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).