3-(2-methylsulfonylethylsulfanyl)benzonitrile

C10H11NO2S2 — CID 71923352

IUPAC3-(2-methylsulfonylethylsulfanyl)benzonitrile
SMILESCS(=O)(=O)CCSc1cccc(C#N)c1
InChIInChI=1S/C10H11NO2S2/c1-15(12,13)6-5-14-10-4-2-3-9(7-10)8-11/h2-4,7H,5-6H2,1H3
InChIKeyGRYYPYRRCCXFLF-UHFFFAOYSA-N
MW241.34 g/mol
LogP1.69
Rot. Bonds4

About 3-(2-methylsulfonylethylsulfanyl)benzonitrile

3-(2-methylsulfonylethylsulfanyl)benzonitrile (PubChem CID 71923352) has the molecular formula C10H11NO2S2 and a molecular weight of 241.34 g/mol. Its IUPAC name is 3-(2-methylsulfonylethylsulfanyl)benzonitrile.

Molecular Properties

Compound Name3-(2-methylsulfonylethylsulfanyl)benzonitrile
PubChem CID71923352
Molecular FormulaC10H11NO2S2
Molecular Weight241.34 g/mol
Exact Mass241.02
IUPAC Name3-(2-methylsulfonylethylsulfanyl)benzonitrile
SMILESCS(=O)(=O)CCSc1cccc(C#N)c1
InChIInChI=1S/C10H11NO2S2/c1-15(12,13)6-5-14-10-4-2-3-9(7-10)8-11/h2-4,7H,5-6H2,1H3
InChIKeyGRYYPYRRCCXFLF-UHFFFAOYSA-N
XLogP1.69
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfonylethylsulfanyl)benzonitrile?
The IUPAC name of 3-(2-methylsulfonylethylsulfanyl)benzonitrile (CID 71923352) is 3-(2-methylsulfonylethylsulfanyl)benzonitrile.
What is the SMILES notation for 3-(2-methylsulfonylethylsulfanyl)benzonitrile?
The canonical SMILES for 3-(2-methylsulfonylethylsulfanyl)benzonitrile is CS(=O)(=O)CCSc1cccc(C#N)c1.
What is the InChIKey of 3-(2-methylsulfonylethylsulfanyl)benzonitrile?
The InChIKey is GRYYPYRRCCXFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S2/c1-15(12,13)6-5-14-10-4-2-3-9(7-10)8-11/h2-4,7H,5-6H2,1H3.
What are the key properties of 3-(2-methylsulfonylethylsulfanyl)benzonitrile?
3-(2-methylsulfonylethylsulfanyl)benzonitrile has a molecular weight of 241.34 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfonylethylsulfanyl)benzonitrile is sourced from PubChem (CID 71923352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).