2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile

C16H15ClN2O2S2 — CID 1086336

IUPAC2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCCS(=O)(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H15ClN2O2S2/c1-11-9-12(2)19-16(15(11)10-18)22-7-8-23(20,21)14-5-3-13(17)4-6-14/h3-6,9H,7-8H2,1-2H3
InChIKeyAJFWPKUMBLFVNG-UHFFFAOYSA-N
MW366.90 g/mol
LogP3.79
Rot. Bonds5

About 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile

2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 1086336) has the molecular formula C16H15ClN2O2S2 and a molecular weight of 366.90 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID1086336
Molecular FormulaC16H15ClN2O2S2
Molecular Weight366.90 g/mol
Exact Mass366.03
IUPAC Name2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCCS(=O)(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H15ClN2O2S2/c1-11-9-12(2)19-16(15(11)10-18)22-7-8-23(20,21)14-5-3-13(17)4-6-14/h3-6,9H,7-8H2,1-2H3
InChIKeyAJFWPKUMBLFVNG-UHFFFAOYSA-N
XLogP3.79
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.90
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (CID 1086336) is 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCCS(=O)(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is AJFWPKUMBLFVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2S2/c1-11-9-12(2)19-16(15(11)10-18)22-7-8-23(20,21)14-5-3-13(17)4-6-14/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 366.90 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 1086336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).