2-(2,4-dichlorophenyl)-2-(6-phenylsulfanylpyridazin-3-yl)acetonitrile

C18H11Cl2N3S — CID 6411530

IUPAC2-(2,4-dichlorophenyl)-2-(6-phenylsulfanylpyridazin-3-yl)acetonitrile
SMILESN#CC(c1ccc(Sc2ccccc2)nn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H11Cl2N3S/c19-12-6-7-14(16(20)10-12)15(11-21)17-8-9-18(23-22-17)24-13-4-2-1-3-5-13/h1-10,15H
InChIKeyTUUBTDGWPIGQJJ-UHFFFAOYSA-N
MW372.28 g/mol
LogP5.59
Rot. Bonds4

About 2-(2,4-dichlorophenyl)-2-(6-phenylsulfanylpyridazin-3-yl)acetonitrile

2-(2,4-dichlorophenyl)-2-(6-phenylsulfanylpyridazin-3-yl)acetonitrile (PubChem CID 6411530) has the molecular formula C18H11Cl2N3S and a molecular weight of 372.28 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-2-(6-phenylsulfanylpyridazin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-2-(6-phenylsulfanylpyridazin-3-yl)acetonitrile
PubChem CID6411530
Molecular FormulaC18H11Cl2N3S
Molecular Weight372.28 g/mol
Exact Mass371.01
IUPAC Name2-(2,4-dichlorophenyl)-2-(6-phenylsulfanylpyridazin-3-yl)acetonitrile
SMILESN#CC(c1ccc(Sc2ccccc2)nn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H11Cl2N3S/c19-12-6-7-14(16(20)10-12)15(11-21)17-8-9-18(23-22-17)24-13-4-2-1-3-5-13/h1-10,15H
InChIKeyTUUBTDGWPIGQJJ-UHFFFAOYSA-N
XLogP5.59
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.28
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-2-(6-phenylsulfanylpyridazin-3-yl)acetonitrile?
The IUPAC name of 2-(2,4-dichlorophenyl)-2-(6-phenylsulfanylpyridazin-3-yl)acetonitrile (CID 6411530) is 2-(2,4-dichlorophenyl)-2-(6-phenylsulfanylpyridazin-3-yl)acetonitrile.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-2-(6-phenylsulfanylpyridazin-3-yl)acetonitrile?
The canonical SMILES for 2-(2,4-dichlorophenyl)-2-(6-phenylsulfanylpyridazin-3-yl)acetonitrile is N#CC(c1ccc(Sc2ccccc2)nn1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenyl)-2-(6-phenylsulfanylpyridazin-3-yl)acetonitrile?
The InChIKey is TUUBTDGWPIGQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2N3S/c19-12-6-7-14(16(20)10-12)15(11-21)17-8-9-18(23-22-17)24-13-4-2-1-3-5-13/h1-10,15H.
What are the key properties of 2-(2,4-dichlorophenyl)-2-(6-phenylsulfanylpyridazin-3-yl)acetonitrile?
2-(2,4-dichlorophenyl)-2-(6-phenylsulfanylpyridazin-3-yl)acetonitrile has a molecular weight of 372.28 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-2-(6-phenylsulfanylpyridazin-3-yl)acetonitrile is sourced from PubChem (CID 6411530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).