3-(3-ethylsulfonylpropoxy)benzonitrile

C12H15NO3S — CID 64691604

IUPAC3-(3-ethylsulfonylpropoxy)benzonitrile
SMILESCCS(=O)(=O)CCCOc1cccc(C#N)c1
InChIInChI=1S/C12H15NO3S/c1-2-17(14,15)8-4-7-16-12-6-3-5-11(9-12)10-13/h3,5-6,9H,2,4,7-8H2,1H3
InChIKeyUOOCVVBZASUBMF-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.76
Rot. Bonds6

About 3-(3-ethylsulfonylpropoxy)benzonitrile

3-(3-ethylsulfonylpropoxy)benzonitrile (PubChem CID 64691604) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-(3-ethylsulfonylpropoxy)benzonitrile.

Molecular Properties

Compound Name3-(3-ethylsulfonylpropoxy)benzonitrile
PubChem CID64691604
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name3-(3-ethylsulfonylpropoxy)benzonitrile
SMILESCCS(=O)(=O)CCCOc1cccc(C#N)c1
InChIInChI=1S/C12H15NO3S/c1-2-17(14,15)8-4-7-16-12-6-3-5-11(9-12)10-13/h3,5-6,9H,2,4,7-8H2,1H3
InChIKeyUOOCVVBZASUBMF-UHFFFAOYSA-N
XLogP1.76
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-ethylsulfinylpropoxy)benzonitrile
CID 64692110
3-(3-ethylsulfonylpropoxy)phenol
CID 65097968
3-(5-oxohexoxy)benzonitrile
CID 62030651
3-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685151
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
3-[2-(diethylamino)ethoxy]benzonitrile
CID 22683313
(3-cyanophenyl) propane-1-sulfonate
CID 174308289
3-ethoxy-4-(3-ethylsulfonylpropoxy)benzonitrile
CID 65093173
3-[2-(3-methylphenoxy)ethylsulfonylmethyl]benzonitrile
CID 94805069
3-(6-bromohexoxy)benzonitrile
CID 13450889
3-[2-(tert-butylamino)ethoxy]benzonitrile
CID 60981282
3-[2-[methyl(propan-2-yl)amino]ethoxy]benzonitrile
CID 43288705

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylsulfonylpropoxy)benzonitrile?
The IUPAC name of 3-(3-ethylsulfonylpropoxy)benzonitrile (CID 64691604) is 3-(3-ethylsulfonylpropoxy)benzonitrile.
What is the SMILES notation for 3-(3-ethylsulfonylpropoxy)benzonitrile?
The canonical SMILES for 3-(3-ethylsulfonylpropoxy)benzonitrile is CCS(=O)(=O)CCCOc1cccc(C#N)c1.
What is the InChIKey of 3-(3-ethylsulfonylpropoxy)benzonitrile?
The InChIKey is UOOCVVBZASUBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-2-17(14,15)8-4-7-16-12-6-3-5-11(9-12)10-13/h3,5-6,9H,2,4,7-8H2,1H3.
What are the key properties of 3-(3-ethylsulfonylpropoxy)benzonitrile?
3-(3-ethylsulfonylpropoxy)benzonitrile has a molecular weight of 253.32 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfonylpropoxy)benzonitrile is sourced from PubChem (CID 64691604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).