2-[4-(2-butan-2-ylsulfonylethoxy)phenyl]acetonitrile

C14H19NO3S — CID 64692433

IUPAC2-[4-(2-butan-2-ylsulfonylethoxy)phenyl]acetonitrile
SMILESCCC(C)S(=O)(=O)CCOc1ccc(CC#N)cc1
InChIInChI=1S/C14H19NO3S/c1-3-12(2)19(16,17)11-10-18-14-6-4-13(5-7-14)8-9-15/h4-7,12H,3,8,10-11H2,1-2H3
InChIKeySMFPCHNDGSPUNL-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.34
Rot. Bonds7

About 2-[4-(2-butan-2-ylsulfonylethoxy)phenyl]acetonitrile

2-[4-(2-butan-2-ylsulfonylethoxy)phenyl]acetonitrile (PubChem CID 64692433) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[4-(2-butan-2-ylsulfonylethoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2-butan-2-ylsulfonylethoxy)phenyl]acetonitrile
PubChem CID64692433
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-[4-(2-butan-2-ylsulfonylethoxy)phenyl]acetonitrile
SMILESCCC(C)S(=O)(=O)CCOc1ccc(CC#N)cc1
InChIInChI=1S/C14H19NO3S/c1-3-12(2)19(16,17)11-10-18-14-6-4-13(5-7-14)8-9-15/h4-7,12H,3,8,10-11H2,1-2H3
InChIKeySMFPCHNDGSPUNL-UHFFFAOYSA-N
XLogP2.34
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-butan-2-ylsulfonylethoxy)phenyl]ethanamine
CID 64698428
2-[4-[2-(2-methylsulfonylethylsulfonyl)ethoxy]phenyl]acetonitrile
CID 64692828
2-[4-[2-[butan-2-yl(ethyl)amino]ethoxy]phenyl]acetonitrile
CID 43289090
2-(2-butan-2-ylsulfonylethoxy)benzonitrile
CID 64691004
2-[4-(2-cyclohexylsulfonylethoxy)phenyl]acetonitrile
CID 64691638
2-[4-(2-hydroxybutoxy)phenyl]acetonitrile
CID 60884579
1-[4-(2-propan-2-ylsulfonylethoxy)phenyl]propan-2-one
CID 106725005
1-[4-(2-ethylsulfonylethoxy)phenyl]propan-2-amine
CID 54930795
2-[4-[2-(4-iodophenoxy)ethoxy]phenyl]acetonitrile
CID 43289842
2-[4-[2-(4-bromophenoxy)ethoxy]phenyl]acetonitrile
CID 43243666
2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]acetonitrile
CID 43243668
2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]acetonitrile
CID 43243687

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-butan-2-ylsulfonylethoxy)phenyl]acetonitrile?
The IUPAC name of 2-[4-(2-butan-2-ylsulfonylethoxy)phenyl]acetonitrile (CID 64692433) is 2-[4-(2-butan-2-ylsulfonylethoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(2-butan-2-ylsulfonylethoxy)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(2-butan-2-ylsulfonylethoxy)phenyl]acetonitrile is CCC(C)S(=O)(=O)CCOc1ccc(CC#N)cc1.
What is the InChIKey of 2-[4-(2-butan-2-ylsulfonylethoxy)phenyl]acetonitrile?
The InChIKey is SMFPCHNDGSPUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-3-12(2)19(16,17)11-10-18-14-6-4-13(5-7-14)8-9-15/h4-7,12H,3,8,10-11H2,1-2H3.
What are the key properties of 2-[4-(2-butan-2-ylsulfonylethoxy)phenyl]acetonitrile?
2-[4-(2-butan-2-ylsulfonylethoxy)phenyl]acetonitrile has a molecular weight of 281.38 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-butan-2-ylsulfonylethoxy)phenyl]acetonitrile is sourced from PubChem (CID 64692433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).