4-[3-(2-methylsulfonylethylsulfonyl)propoxy]benzonitrile

C13H17NO5S2 — CID 64691200

IUPAC4-[3-(2-methylsulfonylethylsulfonyl)propoxy]benzonitrile
SMILESCS(=O)(=O)CCS(=O)(=O)CCCOc1ccc(C#N)cc1
InChIInChI=1S/C13H17NO5S2/c1-20(15,16)9-10-21(17,18)8-2-7-19-13-5-3-12(11-14)4-6-13/h3-6H,2,7-10H2,1H3
InChIKeyZWHHJLFDXYCLLG-UHFFFAOYSA-N
MW331.41 g/mol
LogP0.79
Rot. Bonds8

About 4-[3-(2-methylsulfonylethylsulfonyl)propoxy]benzonitrile

4-[3-(2-methylsulfonylethylsulfonyl)propoxy]benzonitrile (PubChem CID 64691200) has the molecular formula C13H17NO5S2 and a molecular weight of 331.41 g/mol. Its IUPAC name is 4-[3-(2-methylsulfonylethylsulfonyl)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(2-methylsulfonylethylsulfonyl)propoxy]benzonitrile
PubChem CID64691200
Molecular FormulaC13H17NO5S2
Molecular Weight331.41 g/mol
Exact Mass331.05
IUPAC Name4-[3-(2-methylsulfonylethylsulfonyl)propoxy]benzonitrile
SMILESCS(=O)(=O)CCS(=O)(=O)CCCOc1ccc(C#N)cc1
InChIInChI=1S/C13H17NO5S2/c1-20(15,16)9-10-21(17,18)8-2-7-19-13-5-3-12(11-14)4-6-13/h3-6H,2,7-10H2,1H3
InChIKeyZWHHJLFDXYCLLG-UHFFFAOYSA-N
XLogP0.79
TPSA101.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 50.79
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

2-[4-[2-(2-methylsulfonylethylsulfonyl)ethoxy]phenyl]acetonitrile
CID 64692828
3-[3-(4-methylphenoxy)propylsulfonyl]propanenitrile
CID 82181574
2-[3-(4-methoxyphenoxy)propylsulfonyl]acetonitrile
CID 82180996
3-(3-ethylsulfonylpropoxy)benzonitrile
CID 64691604
2-[3-(4-chlorophenoxy)propylsulfonyl]acetonitrile
CID 82180993
4-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]benzonitrile
CID 156831663
(1S)-1-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine
CID 55190084
4-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)benzonitrile
CID 115467864
4-decoxybenzonitrile
CID 19021371
4-[2-(methylamino)ethoxy]benzonitrile;hydrochloride
CID 146277545
4-(2-methylsulfonylethylsulfanyl)benzonitrile
CID 55027974
CID 88918404
CID 88918404

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methylsulfonylethylsulfonyl)propoxy]benzonitrile?
The IUPAC name of 4-[3-(2-methylsulfonylethylsulfonyl)propoxy]benzonitrile (CID 64691200) is 4-[3-(2-methylsulfonylethylsulfonyl)propoxy]benzonitrile.
What is the SMILES notation for 4-[3-(2-methylsulfonylethylsulfonyl)propoxy]benzonitrile?
The canonical SMILES for 4-[3-(2-methylsulfonylethylsulfonyl)propoxy]benzonitrile is CS(=O)(=O)CCS(=O)(=O)CCCOc1ccc(C#N)cc1.
What is the InChIKey of 4-[3-(2-methylsulfonylethylsulfonyl)propoxy]benzonitrile?
The InChIKey is ZWHHJLFDXYCLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S2/c1-20(15,16)9-10-21(17,18)8-2-7-19-13-5-3-12(11-14)4-6-13/h3-6H,2,7-10H2,1H3.
What are the key properties of 4-[3-(2-methylsulfonylethylsulfonyl)propoxy]benzonitrile?
4-[3-(2-methylsulfonylethylsulfonyl)propoxy]benzonitrile has a molecular weight of 331.41 g/mol, XLogP of 0.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methylsulfonylethylsulfonyl)propoxy]benzonitrile is sourced from PubChem (CID 64691200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).