3-(2-propylsulfonylethylsulfanyl)benzonitrile

C12H15NO2S2 — CID 71970809

IUPAC3-(2-propylsulfonylethylsulfanyl)benzonitrile
SMILESCCCS(=O)(=O)CCSc1cccc(C#N)c1
InChIInChI=1S/C12H15NO2S2/c1-2-7-17(14,15)8-6-16-12-5-3-4-11(9-12)10-13/h3-5,9H,2,6-8H2,1H3
InChIKeyALOSTUQTHMGJNW-UHFFFAOYSA-N
MW269.39 g/mol
LogP2.48
Rot. Bonds6

About 3-(2-propylsulfonylethylsulfanyl)benzonitrile

3-(2-propylsulfonylethylsulfanyl)benzonitrile (PubChem CID 71970809) has the molecular formula C12H15NO2S2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 3-(2-propylsulfonylethylsulfanyl)benzonitrile.

Molecular Properties

Compound Name3-(2-propylsulfonylethylsulfanyl)benzonitrile
PubChem CID71970809
Molecular FormulaC12H15NO2S2
Molecular Weight269.39 g/mol
Exact Mass269.05
IUPAC Name3-(2-propylsulfonylethylsulfanyl)benzonitrile
SMILESCCCS(=O)(=O)CCSc1cccc(C#N)c1
InChIInChI=1S/C12H15NO2S2/c1-2-7-17(14,15)8-6-16-12-5-3-4-11(9-12)10-13/h3-5,9H,2,6-8H2,1H3
InChIKeyALOSTUQTHMGJNW-UHFFFAOYSA-N
XLogP2.48
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-propylsulfonylethylsulfanyl)benzonitrile?
The IUPAC name of 3-(2-propylsulfonylethylsulfanyl)benzonitrile (CID 71970809) is 3-(2-propylsulfonylethylsulfanyl)benzonitrile.
What is the SMILES notation for 3-(2-propylsulfonylethylsulfanyl)benzonitrile?
The canonical SMILES for 3-(2-propylsulfonylethylsulfanyl)benzonitrile is CCCS(=O)(=O)CCSc1cccc(C#N)c1.
What is the InChIKey of 3-(2-propylsulfonylethylsulfanyl)benzonitrile?
The InChIKey is ALOSTUQTHMGJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S2/c1-2-7-17(14,15)8-6-16-12-5-3-4-11(9-12)10-13/h3-5,9H,2,6-8H2,1H3.
What are the key properties of 3-(2-propylsulfonylethylsulfanyl)benzonitrile?
3-(2-propylsulfonylethylsulfanyl)benzonitrile has a molecular weight of 269.39 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-propylsulfonylethylsulfanyl)benzonitrile is sourced from PubChem (CID 71970809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).