4,6-dimethyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]pyridine-3-carbonitrile

C17H18N2O2S2 — CID 894037

IUPAC4,6-dimethyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]pyridine-3-carbonitrile
SMILESCc1ccc(S(=O)(=O)CCSc2nc(C)cc(C)c2C#N)cc1
InChIInChI=1S/C17H18N2O2S2/c1-12-4-6-15(7-5-12)23(20,21)9-8-22-17-16(11-18)13(2)10-14(3)19-17/h4-7,10H,8-9H2,1-3H3
InChIKeyABSLNFJKZQBBAX-UHFFFAOYSA-N
MW346.48 g/mol
LogP3.44
Rot. Bonds5

About 4,6-dimethyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]pyridine-3-carbonitrile

4,6-dimethyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]pyridine-3-carbonitrile (PubChem CID 894037) has the molecular formula C17H18N2O2S2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 4,6-dimethyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]pyridine-3-carbonitrile
PubChem CID894037
Molecular FormulaC17H18N2O2S2
Molecular Weight346.48 g/mol
Exact Mass346.08
IUPAC Name4,6-dimethyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]pyridine-3-carbonitrile
SMILESCc1ccc(S(=O)(=O)CCSc2nc(C)cc(C)c2C#N)cc1
InChIInChI=1S/C17H18N2O2S2/c1-12-4-6-15(7-5-12)23(20,21)9-8-22-17-16(11-18)13(2)10-14(3)19-17/h4-7,10H,8-9H2,1-3H3
InChIKeyABSLNFJKZQBBAX-UHFFFAOYSA-N
XLogP3.44
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]pyridine-3-carbonitrile (CID 894037) is 4,6-dimethyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]pyridine-3-carbonitrile is Cc1ccc(S(=O)(=O)CCSc2nc(C)cc(C)c2C#N)cc1.
What is the InChIKey of 4,6-dimethyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is ABSLNFJKZQBBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S2/c1-12-4-6-15(7-5-12)23(20,21)9-8-22-17-16(11-18)13(2)10-14(3)19-17/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 4,6-dimethyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]pyridine-3-carbonitrile?
4,6-dimethyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 346.48 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 894037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).