2-(4-chlorophenyl)-2-(6-phenylsulfanylpyridazin-3-yl)acetonitrile

C18H12ClN3S — CID 6409757

IUPAC2-(4-chlorophenyl)-2-(6-phenylsulfanylpyridazin-3-yl)acetonitrile
SMILESN#CC(c1ccc(Cl)cc1)c1ccc(Sc2ccccc2)nn1
InChIInChI=1S/C18H12ClN3S/c19-14-8-6-13(7-9-14)16(12-20)17-10-11-18(22-21-17)23-15-4-2-1-3-5-15/h1-11,16H
InChIKeyIFQWLNBPNCWREL-UHFFFAOYSA-N
MW337.84 g/mol
LogP4.94
Rot. Bonds4

About 2-(4-chlorophenyl)-2-(6-phenylsulfanylpyridazin-3-yl)acetonitrile

2-(4-chlorophenyl)-2-(6-phenylsulfanylpyridazin-3-yl)acetonitrile (PubChem CID 6409757) has the molecular formula C18H12ClN3S and a molecular weight of 337.84 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-(6-phenylsulfanylpyridazin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-(6-phenylsulfanylpyridazin-3-yl)acetonitrile
PubChem CID6409757
Molecular FormulaC18H12ClN3S
Molecular Weight337.84 g/mol
Exact Mass337.04
IUPAC Name2-(4-chlorophenyl)-2-(6-phenylsulfanylpyridazin-3-yl)acetonitrile
SMILESN#CC(c1ccc(Cl)cc1)c1ccc(Sc2ccccc2)nn1
InChIInChI=1S/C18H12ClN3S/c19-14-8-6-13(7-9-14)16(12-20)17-10-11-18(22-21-17)23-15-4-2-1-3-5-15/h1-11,16H
InChIKeyIFQWLNBPNCWREL-UHFFFAOYSA-N
XLogP4.94
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.84
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-(6-phenylsulfanylpyridazin-3-yl)acetonitrile?
The IUPAC name of 2-(4-chlorophenyl)-2-(6-phenylsulfanylpyridazin-3-yl)acetonitrile (CID 6409757) is 2-(4-chlorophenyl)-2-(6-phenylsulfanylpyridazin-3-yl)acetonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-2-(6-phenylsulfanylpyridazin-3-yl)acetonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-2-(6-phenylsulfanylpyridazin-3-yl)acetonitrile is N#CC(c1ccc(Cl)cc1)c1ccc(Sc2ccccc2)nn1.
What is the InChIKey of 2-(4-chlorophenyl)-2-(6-phenylsulfanylpyridazin-3-yl)acetonitrile?
The InChIKey is IFQWLNBPNCWREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3S/c19-14-8-6-13(7-9-14)16(12-20)17-10-11-18(22-21-17)23-15-4-2-1-3-5-15/h1-11,16H.
What are the key properties of 2-(4-chlorophenyl)-2-(6-phenylsulfanylpyridazin-3-yl)acetonitrile?
2-(4-chlorophenyl)-2-(6-phenylsulfanylpyridazin-3-yl)acetonitrile has a molecular weight of 337.84 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-(6-phenylsulfanylpyridazin-3-yl)acetonitrile is sourced from PubChem (CID 6409757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).