3-(2-ethylsulfonylethylsulfanyl)benzonitrile

C11H13NO2S2 — CID 71970812

IUPAC3-(2-ethylsulfonylethylsulfanyl)benzonitrile
SMILESCCS(=O)(=O)CCSc1cccc(C#N)c1
InChIInChI=1S/C11H13NO2S2/c1-2-16(13,14)7-6-15-11-5-3-4-10(8-11)9-12/h3-5,8H,2,6-7H2,1H3
InChIKeyWFXNWGOJVLQZBR-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.09
Rot. Bonds5

About 3-(2-ethylsulfonylethylsulfanyl)benzonitrile

3-(2-ethylsulfonylethylsulfanyl)benzonitrile (PubChem CID 71970812) has the molecular formula C11H13NO2S2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 3-(2-ethylsulfonylethylsulfanyl)benzonitrile.

Molecular Properties

Compound Name3-(2-ethylsulfonylethylsulfanyl)benzonitrile
PubChem CID71970812
Molecular FormulaC11H13NO2S2
Molecular Weight255.36 g/mol
Exact Mass255.04
IUPAC Name3-(2-ethylsulfonylethylsulfanyl)benzonitrile
SMILESCCS(=O)(=O)CCSc1cccc(C#N)c1
InChIInChI=1S/C11H13NO2S2/c1-2-16(13,14)7-6-15-11-5-3-4-10(8-11)9-12/h3-5,8H,2,6-7H2,1H3
InChIKeyWFXNWGOJVLQZBR-UHFFFAOYSA-N
XLogP2.09
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylsulfonylethylsulfanyl)benzonitrile?
The IUPAC name of 3-(2-ethylsulfonylethylsulfanyl)benzonitrile (CID 71970812) is 3-(2-ethylsulfonylethylsulfanyl)benzonitrile.
What is the SMILES notation for 3-(2-ethylsulfonylethylsulfanyl)benzonitrile?
The canonical SMILES for 3-(2-ethylsulfonylethylsulfanyl)benzonitrile is CCS(=O)(=O)CCSc1cccc(C#N)c1.
What is the InChIKey of 3-(2-ethylsulfonylethylsulfanyl)benzonitrile?
The InChIKey is WFXNWGOJVLQZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S2/c1-2-16(13,14)7-6-15-11-5-3-4-10(8-11)9-12/h3-5,8H,2,6-7H2,1H3.
What are the key properties of 3-(2-ethylsulfonylethylsulfanyl)benzonitrile?
3-(2-ethylsulfonylethylsulfanyl)benzonitrile has a molecular weight of 255.36 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfonylethylsulfanyl)benzonitrile is sourced from PubChem (CID 71970812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).