3-(3-fluoropropylsulfanyl)-5,6-dimethylpyridazine-4-carbonitrile

C10H12FN3S — CID 91660282

IUPAC3-(3-fluoropropylsulfanyl)-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(SCCCF)c(C#N)c1C
InChIInChI=1S/C10H12FN3S/c1-7-8(2)13-14-10(9(7)6-12)15-5-3-4-11/h3-5H2,1-2H3
InChIKeyXWJNXYFQAXCYBJ-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.42
Rot. Bonds4

About 3-(3-fluoropropylsulfanyl)-5,6-dimethylpyridazine-4-carbonitrile

3-(3-fluoropropylsulfanyl)-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 91660282) has the molecular formula C10H12FN3S and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-(3-fluoropropylsulfanyl)-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-(3-fluoropropylsulfanyl)-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID91660282
Molecular FormulaC10H12FN3S
Molecular Weight225.29 g/mol
Exact Mass225.07
IUPAC Name3-(3-fluoropropylsulfanyl)-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(SCCCF)c(C#N)c1C
InChIInChI=1S/C10H12FN3S/c1-7-8(2)13-14-10(9(7)6-12)15-5-3-4-11/h3-5H2,1-2H3
InChIKeyXWJNXYFQAXCYBJ-UHFFFAOYSA-N
XLogP2.42
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoropropylsulfanyl)-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-(3-fluoropropylsulfanyl)-5,6-dimethylpyridazine-4-carbonitrile (CID 91660282) is 3-(3-fluoropropylsulfanyl)-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-(3-fluoropropylsulfanyl)-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-(3-fluoropropylsulfanyl)-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(SCCCF)c(C#N)c1C.
What is the InChIKey of 3-(3-fluoropropylsulfanyl)-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is XWJNXYFQAXCYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3S/c1-7-8(2)13-14-10(9(7)6-12)15-5-3-4-11/h3-5H2,1-2H3.
What are the key properties of 3-(3-fluoropropylsulfanyl)-5,6-dimethylpyridazine-4-carbonitrile?
3-(3-fluoropropylsulfanyl)-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 225.29 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoropropylsulfanyl)-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 91660282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).