2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile

C17H18N2O2S2 — CID 893857

IUPAC2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCCS(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C17H18N2O2S2/c1-13-10-14(2)19-17(16(13)11-18)22-8-9-23(20,21)12-15-6-4-3-5-7-15/h3-7,10H,8-9,12H2,1-2H3
InChIKeyFFMNGACSUQNLGB-UHFFFAOYSA-N
MW346.48 g/mol
LogP3.28
Rot. Bonds6

About 2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile

2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 893857) has the molecular formula C17H18N2O2S2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile
PubChem CID893857
Molecular FormulaC17H18N2O2S2
Molecular Weight346.48 g/mol
Exact Mass346.08
IUPAC Name2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCCS(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C17H18N2O2S2/c1-13-10-14(2)19-17(16(13)11-18)22-8-9-23(20,21)12-15-6-4-3-5-7-15/h3-7,10H,8-9,12H2,1-2H3
InChIKeyFFMNGACSUQNLGB-UHFFFAOYSA-N
XLogP3.28
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile (CID 893857) is 2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCCS(=O)(=O)Cc2ccccc2)n1.
What is the InChIKey of 2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is FFMNGACSUQNLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S2/c1-13-10-14(2)19-17(16(13)11-18)22-8-9-23(20,21)12-15-6-4-3-5-7-15/h3-7,10H,8-9,12H2,1-2H3.
What are the key properties of 2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile?
2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 346.48 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 893857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).