3-(4-fluorophenyl)-5-(sulfanylmethyl)-1H-pyridazin-6-one

C11H9FN2OS — CID 82445694

IUPAC3-(4-fluorophenyl)-5-(sulfanylmethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]nc(-c2ccc(F)cc2)cc1CS
InChIInChI=1S/C11H9FN2OS/c12-9-3-1-7(2-4-9)10-5-8(6-16)11(15)14-13-10/h1-5,16H,6H2,(H,14,15)
InChIKeyRSJKCNCIGYPRIW-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.01
Rot. Bonds2

About 3-(4-fluorophenyl)-5-(sulfanylmethyl)-1H-pyridazin-6-one

3-(4-fluorophenyl)-5-(sulfanylmethyl)-1H-pyridazin-6-one (PubChem CID 82445694) has the molecular formula C11H9FN2OS and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-(sulfanylmethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-(sulfanylmethyl)-1H-pyridazin-6-one
PubChem CID82445694
Molecular FormulaC11H9FN2OS
Molecular Weight236.27 g/mol
Exact Mass236.04
IUPAC Name3-(4-fluorophenyl)-5-(sulfanylmethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]nc(-c2ccc(F)cc2)cc1CS
InChIInChI=1S/C11H9FN2OS/c12-9-3-1-7(2-4-9)10-5-8(6-16)11(15)14-13-10/h1-5,16H,6H2,(H,14,15)
InChIKeyRSJKCNCIGYPRIW-UHFFFAOYSA-N
XLogP2.01
TPSA45.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-5-[(2-methoxyethylamino)methyl]-1H-pyridazin-6-one
CID 82445686
6-(4-fluorophenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one
CID 82446742
5-(hydroxymethyl)-3-(4-methylphenyl)-1H-pyridazin-6-one
CID 82445428
2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]acetic acid
CID 82392813
5-(chloromethyl)-3-(4-ethylphenyl)-1H-pyridazin-6-one
CID 82445487
5-(aminomethyl)-3-phenyl-1H-pyridazin-6-one
CID 82445397
5-acetyl-3-(4-fluorophenyl)-1H-pyridazin-6-one
CID 82445707
3-(4-ethylphenyl)-5-(propylaminomethyl)-1H-pyridazin-6-one
CID 82445478
5-ethyl-3-[(4-fluorophenyl)methyl]-1H-pyridazin-6-one
CID 141196289
3-(5-chloro-2-methoxyphenyl)-5-(sulfanylmethyl)-1H-pyridazin-6-one
CID 82446407
5-[(butan-2-ylamino)methyl]-3-(4-ethylphenyl)-1H-pyridazin-6-one
CID 82445482
3-(4-methylphenyl)-5-(pyridin-2-ylmethyl)-1H-pyridazin-6-one
CID 2811840

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-(sulfanylmethyl)-1H-pyridazin-6-one?
The IUPAC name of 3-(4-fluorophenyl)-5-(sulfanylmethyl)-1H-pyridazin-6-one (CID 82445694) is 3-(4-fluorophenyl)-5-(sulfanylmethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-(4-fluorophenyl)-5-(sulfanylmethyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-(4-fluorophenyl)-5-(sulfanylmethyl)-1H-pyridazin-6-one is O=c1[nH]nc(-c2ccc(F)cc2)cc1CS.
What is the InChIKey of 3-(4-fluorophenyl)-5-(sulfanylmethyl)-1H-pyridazin-6-one?
The InChIKey is RSJKCNCIGYPRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2OS/c12-9-3-1-7(2-4-9)10-5-8(6-16)11(15)14-13-10/h1-5,16H,6H2,(H,14,15).
What are the key properties of 3-(4-fluorophenyl)-5-(sulfanylmethyl)-1H-pyridazin-6-one?
3-(4-fluorophenyl)-5-(sulfanylmethyl)-1H-pyridazin-6-one has a molecular weight of 236.27 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-(sulfanylmethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 82445694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).