2-(4-chlorophenyl)-2-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]acetonitrile

C18H11Cl2N3S — CID 6409758

IUPAC2-(4-chlorophenyl)-2-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]acetonitrile
SMILESN#CC(c1ccc(Cl)cc1)c1ccc(Sc2ccc(Cl)cc2)nn1
InChIInChI=1S/C18H11Cl2N3S/c19-13-3-1-12(2-4-13)16(11-21)17-9-10-18(23-22-17)24-15-7-5-14(20)6-8-15/h1-10,16H
InChIKeyOGKLAWKZWKZAMJ-UHFFFAOYSA-N
MW372.28 g/mol
LogP5.59
Rot. Bonds4

About 2-(4-chlorophenyl)-2-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]acetonitrile

2-(4-chlorophenyl)-2-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]acetonitrile (PubChem CID 6409758) has the molecular formula C18H11Cl2N3S and a molecular weight of 372.28 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]acetonitrile
PubChem CID6409758
Molecular FormulaC18H11Cl2N3S
Molecular Weight372.28 g/mol
Exact Mass371.01
IUPAC Name2-(4-chlorophenyl)-2-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]acetonitrile
SMILESN#CC(c1ccc(Cl)cc1)c1ccc(Sc2ccc(Cl)cc2)nn1
InChIInChI=1S/C18H11Cl2N3S/c19-13-3-1-12(2-4-13)16(11-21)17-9-10-18(23-22-17)24-15-7-5-14(20)6-8-15/h1-10,16H
InChIKeyOGKLAWKZWKZAMJ-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-(4-chlorophenyl)-2-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]acetonitrile?
The IUPAC name of 2-(4-chlorophenyl)-2-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]acetonitrile (CID 6409758) is 2-(4-chlorophenyl)-2-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]acetonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]acetonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-2-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]acetonitrile is N#CC(c1ccc(Cl)cc1)c1ccc(Sc2ccc(Cl)cc2)nn1.
What is the InChIKey of 2-(4-chlorophenyl)-2-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]acetonitrile?
The InChIKey is OGKLAWKZWKZAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2N3S/c19-13-3-1-12(2-4-13)16(11-21)17-9-10-18(23-22-17)24-15-7-5-14(20)6-8-15/h1-10,16H.
What are the key properties of 2-(4-chlorophenyl)-2-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]acetonitrile?
2-(4-chlorophenyl)-2-[6-(4-chlorophenyl)sulfanylpyridazin-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-(4-chlorophenyl)-2-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]acetonitrile is sourced from PubChem (CID 6409758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).