2-[6-(4-chlorophenyl)pyridazin-3-yl]sulfanylacetonitrile

C12H8ClN3S — CID 7672392

IUPAC2-[6-(4-chlorophenyl)pyridazin-3-yl]sulfanylacetonitrile
SMILESN#CCSc1ccc(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C12H8ClN3S/c13-10-3-1-9(2-4-10)11-5-6-12(16-15-11)17-8-7-14/h1-6H,8H2
InChIKeyWVADWQLDDIPYPK-UHFFFAOYSA-N
MW261.74 g/mol
LogP3.41
Rot. Bonds3

About 2-[6-(4-chlorophenyl)pyridazin-3-yl]sulfanylacetonitrile

2-[6-(4-chlorophenyl)pyridazin-3-yl]sulfanylacetonitrile (PubChem CID 7672392) has the molecular formula C12H8ClN3S and a molecular weight of 261.74 g/mol. Its IUPAC name is 2-[6-(4-chlorophenyl)pyridazin-3-yl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[6-(4-chlorophenyl)pyridazin-3-yl]sulfanylacetonitrile
PubChem CID7672392
Molecular FormulaC12H8ClN3S
Molecular Weight261.74 g/mol
Exact Mass261.01
IUPAC Name2-[6-(4-chlorophenyl)pyridazin-3-yl]sulfanylacetonitrile
SMILESN#CCSc1ccc(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C12H8ClN3S/c13-10-3-1-9(2-4-10)11-5-6-12(16-15-11)17-8-7-14/h1-6H,8H2
InChIKeyWVADWQLDDIPYPK-UHFFFAOYSA-N
XLogP3.41
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.74
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chlorophenyl)pyridazin-3-yl]sulfanylacetonitrile?
The IUPAC name of 2-[6-(4-chlorophenyl)pyridazin-3-yl]sulfanylacetonitrile (CID 7672392) is 2-[6-(4-chlorophenyl)pyridazin-3-yl]sulfanylacetonitrile.
What is the SMILES notation for 2-[6-(4-chlorophenyl)pyridazin-3-yl]sulfanylacetonitrile?
The canonical SMILES for 2-[6-(4-chlorophenyl)pyridazin-3-yl]sulfanylacetonitrile is N#CCSc1ccc(-c2ccc(Cl)cc2)nn1.
What is the InChIKey of 2-[6-(4-chlorophenyl)pyridazin-3-yl]sulfanylacetonitrile?
The InChIKey is WVADWQLDDIPYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3S/c13-10-3-1-9(2-4-10)11-5-6-12(16-15-11)17-8-7-14/h1-6H,8H2.
What are the key properties of 2-[6-(4-chlorophenyl)pyridazin-3-yl]sulfanylacetonitrile?
2-[6-(4-chlorophenyl)pyridazin-3-yl]sulfanylacetonitrile has a molecular weight of 261.74 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-chlorophenyl)pyridazin-3-yl]sulfanylacetonitrile is sourced from PubChem (CID 7672392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).