3-(3-sulfanylprop-1-enyl)-1H-pyridazin-6-one

C7H8N2OS — CID 169454592

IUPAC3-(3-sulfanylprop-1-enyl)-1H-pyridazin-6-one
SMILESO=c1ccc(C=CCS)n[nH]1
InChIInChI=1S/C7H8N2OS/c10-7-4-3-6(8-9-7)2-1-5-11/h1-4,11H,5H2,(H,9,10)
InChIKeyKJDIGQJMUVNXPO-UHFFFAOYSA-N
MW168.22 g/mol
LogP0.71
Rot. Bonds2

About 3-(3-sulfanylprop-1-enyl)-1H-pyridazin-6-one

3-(3-sulfanylprop-1-enyl)-1H-pyridazin-6-one (PubChem CID 169454592) has the molecular formula C7H8N2OS and a molecular weight of 168.22 g/mol. Its IUPAC name is 3-(3-sulfanylprop-1-enyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(3-sulfanylprop-1-enyl)-1H-pyridazin-6-one
PubChem CID169454592
Molecular FormulaC7H8N2OS
Molecular Weight168.22 g/mol
Exact Mass168.04
IUPAC Name3-(3-sulfanylprop-1-enyl)-1H-pyridazin-6-one
SMILESO=c1ccc(C=CCS)n[nH]1
InChIInChI=1S/C7H8N2OS/c10-7-4-3-6(8-9-7)2-1-5-11/h1-4,11H,5H2,(H,9,10)
InChIKeyKJDIGQJMUVNXPO-UHFFFAOYSA-N
XLogP0.71
TPSA45.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-sulfanylprop-1-enyl)-1H-pyridazin-6-one?
The IUPAC name of 3-(3-sulfanylprop-1-enyl)-1H-pyridazin-6-one (CID 169454592) is 3-(3-sulfanylprop-1-enyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-(3-sulfanylprop-1-enyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-(3-sulfanylprop-1-enyl)-1H-pyridazin-6-one is O=c1ccc(C=CCS)n[nH]1.
What is the InChIKey of 3-(3-sulfanylprop-1-enyl)-1H-pyridazin-6-one?
The InChIKey is KJDIGQJMUVNXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2OS/c10-7-4-3-6(8-9-7)2-1-5-11/h1-4,11H,5H2,(H,9,10).
What are the key properties of 3-(3-sulfanylprop-1-enyl)-1H-pyridazin-6-one?
3-(3-sulfanylprop-1-enyl)-1H-pyridazin-6-one has a molecular weight of 168.22 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-sulfanylprop-1-enyl)-1H-pyridazin-6-one is sourced from PubChem (CID 169454592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).