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

C20H24N2O2S2 — CID 1015199

IUPAC2-[2-(4-tert-butylphenyl)sulfonylethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCCS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C20H24N2O2S2/c1-14-12-15(2)22-19(18(14)13-21)25-10-11-26(23,24)17-8-6-16(7-9-17)20(3,4)5/h6-9,12H,10-11H2,1-5H3
InChIKeyNNYRMOYLGQHSHB-UHFFFAOYSA-N
MW388.56 g/mol
LogP4.43
Rot. Bonds5

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

2-[2-(4-tert-butylphenyl)sulfonylethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 1015199) has the molecular formula C20H24N2O2S2 and a molecular weight of 388.56 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)sulfonylethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)sulfonylethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID1015199
Molecular FormulaC20H24N2O2S2
Molecular Weight388.56 g/mol
Exact Mass388.13
IUPAC Name2-[2-(4-tert-butylphenyl)sulfonylethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCCS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C20H24N2O2S2/c1-14-12-15(2)22-19(18(14)13-21)25-10-11-26(23,24)17-8-6-16(7-9-17)20(3,4)5/h6-9,12H,10-11H2,1-5H3
InChIKeyNNYRMOYLGQHSHB-UHFFFAOYSA-N
XLogP4.43
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)sulfonylethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(4-tert-butylphenyl)sulfonylethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (CID 1015199) is 2-[2-(4-tert-butylphenyl)sulfonylethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)sulfonylethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)sulfonylethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCCS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)sulfonylethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is NNYRMOYLGQHSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S2/c1-14-12-15(2)22-19(18(14)13-21)25-10-11-26(23,24)17-8-6-16(7-9-17)20(3,4)5/h6-9,12H,10-11H2,1-5H3.
What are the key properties of 2-[2-(4-tert-butylphenyl)sulfonylethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
2-[2-(4-tert-butylphenyl)sulfonylethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 388.56 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenyl)sulfonylethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 1015199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).