3-[2-(2-methoxyethoxy)ethylsulfonyl]benzene-1,2-dicarbonitrile

C13H14N2O4S — CID 86241037

IUPAC3-[2-(2-methoxyethoxy)ethylsulfonyl]benzene-1,2-dicarbonitrile
SMILESCOCCOCCS(=O)(=O)c1cccc(C#N)c1C#N
InChIInChI=1S/C13H14N2O4S/c1-18-5-6-19-7-8-20(16,17)13-4-2-3-11(9-14)12(13)10-15/h2-4H,5-8H2,1H3
InChIKeySMPNQQRDWGEJDJ-UHFFFAOYSA-N
MW294.33 g/mol
LogP0.87
Rot. Bonds7

About 3-[2-(2-methoxyethoxy)ethylsulfonyl]benzene-1,2-dicarbonitrile

3-[2-(2-methoxyethoxy)ethylsulfonyl]benzene-1,2-dicarbonitrile (PubChem CID 86241037) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-[2-(2-methoxyethoxy)ethylsulfonyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-[2-(2-methoxyethoxy)ethylsulfonyl]benzene-1,2-dicarbonitrile
PubChem CID86241037
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name3-[2-(2-methoxyethoxy)ethylsulfonyl]benzene-1,2-dicarbonitrile
SMILESCOCCOCCS(=O)(=O)c1cccc(C#N)c1C#N
InChIInChI=1S/C13H14N2O4S/c1-18-5-6-19-7-8-20(16,17)13-4-2-3-11(9-14)12(13)10-15/h2-4H,5-8H2,1H3
InChIKeySMPNQQRDWGEJDJ-UHFFFAOYSA-N
XLogP0.87
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylsulfonylpropylsulfonyl)benzene-1,2-dicarbonitrile
CID 58114668
3-benzylsulfonylbenzene-1,2-dicarbonitrile
CID 141298423
2-chloro-6-(2-chloroethylsulfonyl)benzonitrile
CID 62497156
3-methoxy-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile
CID 107467475
2-[carboxymethyl-(2,3-dicyanophenyl)sulfonylamino]acetic acid
CID 70804963
1-fluoro-4-[2-(2-methoxyethoxy)ethylsulfonyl]benzene
CID 64716694
2-[2-(2-methoxyethoxy)ethylamino]-6-methylbenzonitrile
CID 114003061
3-[2-(2-methoxyethoxyamino)ethylsulfonyl]benzonitrile
CID 82721804
3-[3-(2-methoxyethoxy)propylsulfonyl]benzoic acid
CID 103409876
2-cyano-N-ethyl-N-(2-methoxyethyl)benzenesulfonamide
CID 61384582
5-(2-methoxyethylsulfonyl)-1,2,3,4-tetrahydronaphthalene
CID 158263200
3-cyano-4-fluoro-N-[2-(2-methoxyethoxy)ethyl]benzenesulfonamide
CID 63239187

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxyethoxy)ethylsulfonyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 3-[2-(2-methoxyethoxy)ethylsulfonyl]benzene-1,2-dicarbonitrile (CID 86241037) is 3-[2-(2-methoxyethoxy)ethylsulfonyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-[2-(2-methoxyethoxy)ethylsulfonyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-[2-(2-methoxyethoxy)ethylsulfonyl]benzene-1,2-dicarbonitrile is COCCOCCS(=O)(=O)c1cccc(C#N)c1C#N.
What is the InChIKey of 3-[2-(2-methoxyethoxy)ethylsulfonyl]benzene-1,2-dicarbonitrile?
The InChIKey is SMPNQQRDWGEJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-18-5-6-19-7-8-20(16,17)13-4-2-3-11(9-14)12(13)10-15/h2-4H,5-8H2,1H3.
What are the key properties of 3-[2-(2-methoxyethoxy)ethylsulfonyl]benzene-1,2-dicarbonitrile?
3-[2-(2-methoxyethoxy)ethylsulfonyl]benzene-1,2-dicarbonitrile has a molecular weight of 294.33 g/mol, XLogP of 0.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxyethoxy)ethylsulfonyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 86241037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).