2-[(2,6-dichlorophenyl)methylsulfanyl]-6-(4-methylphenyl)pyridine-3-carbonitrile

C20H14Cl2N2S — CID 4133338

IUPAC2-[(2,6-dichlorophenyl)methylsulfanyl]-6-(4-methylphenyl)pyridine-3-carbonitrile
SMILESCc1ccc(-c2ccc(C#N)c(SCc3c(Cl)cccc3Cl)n2)cc1
InChIInChI=1S/C20H14Cl2N2S/c1-13-5-7-14(8-6-13)19-10-9-15(11-23)20(24-19)25-12-16-17(21)3-2-4-18(16)22/h2-10H,12H2,1H3
InChIKeyDNOKCLHWHDAVEJ-UHFFFAOYSA-N
MW385.32 g/mol
LogP6.53
Rot. Bonds4

About 2-[(2,6-dichlorophenyl)methylsulfanyl]-6-(4-methylphenyl)pyridine-3-carbonitrile

2-[(2,6-dichlorophenyl)methylsulfanyl]-6-(4-methylphenyl)pyridine-3-carbonitrile (PubChem CID 4133338) has the molecular formula C20H14Cl2N2S and a molecular weight of 385.32 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methylsulfanyl]-6-(4-methylphenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methylsulfanyl]-6-(4-methylphenyl)pyridine-3-carbonitrile
PubChem CID4133338
Molecular FormulaC20H14Cl2N2S
Molecular Weight385.32 g/mol
Exact Mass384.03
IUPAC Name2-[(2,6-dichlorophenyl)methylsulfanyl]-6-(4-methylphenyl)pyridine-3-carbonitrile
SMILESCc1ccc(-c2ccc(C#N)c(SCc3c(Cl)cccc3Cl)n2)cc1
InChIInChI=1S/C20H14Cl2N2S/c1-13-5-7-14(8-6-13)19-10-9-15(11-23)20(24-19)25-12-16-17(21)3-2-4-18(16)22/h2-10H,12H2,1H3
InChIKeyDNOKCLHWHDAVEJ-UHFFFAOYSA-N
XLogP6.53
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.32
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-6-(4-methylphenyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-6-(4-methylphenyl)pyridine-3-carbonitrile (CID 4133338) is 2-[(2,6-dichlorophenyl)methylsulfanyl]-6-(4-methylphenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methylsulfanyl]-6-(4-methylphenyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methylsulfanyl]-6-(4-methylphenyl)pyridine-3-carbonitrile is Cc1ccc(-c2ccc(C#N)c(SCc3c(Cl)cccc3Cl)n2)cc1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methylsulfanyl]-6-(4-methylphenyl)pyridine-3-carbonitrile?
The InChIKey is DNOKCLHWHDAVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N2S/c1-13-5-7-14(8-6-13)19-10-9-15(11-23)20(24-19)25-12-16-17(21)3-2-4-18(16)22/h2-10H,12H2,1H3.
What are the key properties of 2-[(2,6-dichlorophenyl)methylsulfanyl]-6-(4-methylphenyl)pyridine-3-carbonitrile?
2-[(2,6-dichlorophenyl)methylsulfanyl]-6-(4-methylphenyl)pyridine-3-carbonitrile has a molecular weight of 385.32 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methylsulfanyl]-6-(4-methylphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 4133338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).