2-[4-[2-(2-methylsulfonylethylsulfonyl)ethoxy]phenyl]acetonitrile

C13H17NO5S2 — CID 64692828

IUPAC2-[4-[2-(2-methylsulfonylethylsulfonyl)ethoxy]phenyl]acetonitrile
SMILESCS(=O)(=O)CCS(=O)(=O)CCOc1ccc(CC#N)cc1
InChIInChI=1S/C13H17NO5S2/c1-20(15,16)10-11-21(17,18)9-8-19-13-4-2-12(3-5-13)6-7-14/h2-5H,6,8-11H2,1H3
InChIKeyLARFSYZZPNCRRW-UHFFFAOYSA-N
MW331.42 g/mol
LogP0.59
Rot. Bonds8

About 2-[4-[2-(2-methylsulfonylethylsulfonyl)ethoxy]phenyl]acetonitrile

2-[4-[2-(2-methylsulfonylethylsulfonyl)ethoxy]phenyl]acetonitrile (PubChem CID 64692828) has the molecular formula C13H17NO5S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-[4-[2-(2-methylsulfonylethylsulfonyl)ethoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-(2-methylsulfonylethylsulfonyl)ethoxy]phenyl]acetonitrile
PubChem CID64692828
Molecular FormulaC13H17NO5S2
Molecular Weight331.42 g/mol
Exact Mass331.05
IUPAC Name2-[4-[2-(2-methylsulfonylethylsulfonyl)ethoxy]phenyl]acetonitrile
SMILESCS(=O)(=O)CCS(=O)(=O)CCOc1ccc(CC#N)cc1
InChIInChI=1S/C13H17NO5S2/c1-20(15,16)10-11-21(17,18)9-8-19-13-4-2-12(3-5-13)6-7-14/h2-5H,6,8-11H2,1H3
InChIKeyLARFSYZZPNCRRW-UHFFFAOYSA-N
XLogP0.59
TPSA101.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(2-methylsulfonylethylsulfonyl)propoxy]benzonitrile
CID 64691200
2-[4-(2-butan-2-ylsulfonylethoxy)phenyl]acetonitrile
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2-[4-(2-cyclohexylsulfonylethoxy)phenyl]acetonitrile
CID 64691638
2-[2-(4-methylphenoxy)ethylsulfonyl]acetonitrile
CID 82180986
2-[4-[2-(4-bromophenoxy)ethoxy]phenyl]acetonitrile
CID 43243666
2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]acetonitrile
CID 43243668
2-[4-[2-(4-iodophenoxy)ethoxy]phenyl]acetonitrile
CID 43289842
2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]acetonitrile
CID 43243687
3-[4-(cyanomethyl)phenoxy]propanoic acid
CID 16772282
3-[2-(2-methylsulfonylethylsulfonyl)ethoxy]aniline
CID 63658125
4-[4-(cyanomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253649
1-(bromomethyl)-4-(2-propylsulfonylethoxy)benzene
CID 106726492

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-methylsulfonylethylsulfonyl)ethoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-(2-methylsulfonylethylsulfonyl)ethoxy]phenyl]acetonitrile (CID 64692828) is 2-[4-[2-(2-methylsulfonylethylsulfonyl)ethoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-(2-methylsulfonylethylsulfonyl)ethoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-(2-methylsulfonylethylsulfonyl)ethoxy]phenyl]acetonitrile is CS(=O)(=O)CCS(=O)(=O)CCOc1ccc(CC#N)cc1.
What is the InChIKey of 2-[4-[2-(2-methylsulfonylethylsulfonyl)ethoxy]phenyl]acetonitrile?
The InChIKey is LARFSYZZPNCRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S2/c1-20(15,16)10-11-21(17,18)9-8-19-13-4-2-12(3-5-13)6-7-14/h2-5H,6,8-11H2,1H3.
What are the key properties of 2-[4-[2-(2-methylsulfonylethylsulfonyl)ethoxy]phenyl]acetonitrile?
2-[4-[2-(2-methylsulfonylethylsulfonyl)ethoxy]phenyl]acetonitrile has a molecular weight of 331.42 g/mol, XLogP of 0.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-methylsulfonylethylsulfonyl)ethoxy]phenyl]acetonitrile is sourced from PubChem (CID 64692828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).