2-[4-(2-cyclohexylsulfonylethoxy)phenyl]acetonitrile

C16H21NO3S — CID 64691638

IUPAC2-[4-(2-cyclohexylsulfonylethoxy)phenyl]acetonitrile
SMILESN#CCc1ccc(OCCS(=O)(=O)C2CCCCC2)cc1
InChIInChI=1S/C16H21NO3S/c17-11-10-14-6-8-15(9-7-14)20-12-13-21(18,19)16-4-2-1-3-5-16/h6-9,16H,1-5,10,12-13H2
InChIKeyDOZRHNQOJWRHIL-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.88
Rot. Bonds6

About 2-[4-(2-cyclohexylsulfonylethoxy)phenyl]acetonitrile

2-[4-(2-cyclohexylsulfonylethoxy)phenyl]acetonitrile (PubChem CID 64691638) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 2-[4-(2-cyclohexylsulfonylethoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2-cyclohexylsulfonylethoxy)phenyl]acetonitrile
PubChem CID64691638
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name2-[4-(2-cyclohexylsulfonylethoxy)phenyl]acetonitrile
SMILESN#CCc1ccc(OCCS(=O)(=O)C2CCCCC2)cc1
InChIInChI=1S/C16H21NO3S/c17-11-10-14-6-8-15(9-7-14)20-12-13-21(18,19)16-4-2-1-3-5-16/h6-9,16H,1-5,10,12-13H2
InChIKeyDOZRHNQOJWRHIL-UHFFFAOYSA-N
XLogP2.88
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-[cyclohexyl(methyl)amino]ethoxy]phenyl]acetonitrile
CID 43288697
2-[4-[2-(2-methylsulfonylethylsulfonyl)ethoxy]phenyl]acetonitrile
CID 64692828
2-[4-(2-butan-2-ylsulfonylethoxy)phenyl]acetonitrile
CID 64692433
[3-(2-cyclopentylsulfonylethoxy)phenyl]methanamine
CID 64696203
3-[4-(cyanomethyl)phenoxy]propanoic acid
CID 16772282
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
(3R)-1-[2-[4-(cyanomethyl)phenoxy]acetyl]-N-cyclopentylpiperidine-3-sulfonamide
CID 97348821
2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]acetonitrile
CID 43243687
2-[4-(oxan-2-ylmethoxy)phenyl]acetonitrile
CID 43422058
2-[4-(3-cyclopentyl-2-hydroxypropoxy)phenyl]acetonitrile
CID 103158515

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyclohexylsulfonylethoxy)phenyl]acetonitrile?
The IUPAC name of 2-[4-(2-cyclohexylsulfonylethoxy)phenyl]acetonitrile (CID 64691638) is 2-[4-(2-cyclohexylsulfonylethoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(2-cyclohexylsulfonylethoxy)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(2-cyclohexylsulfonylethoxy)phenyl]acetonitrile is N#CCc1ccc(OCCS(=O)(=O)C2CCCCC2)cc1.
What is the InChIKey of 2-[4-(2-cyclohexylsulfonylethoxy)phenyl]acetonitrile?
The InChIKey is DOZRHNQOJWRHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c17-11-10-14-6-8-15(9-7-14)20-12-13-21(18,19)16-4-2-1-3-5-16/h6-9,16H,1-5,10,12-13H2.
What are the key properties of 2-[4-(2-cyclohexylsulfonylethoxy)phenyl]acetonitrile?
2-[4-(2-cyclohexylsulfonylethoxy)phenyl]acetonitrile has a molecular weight of 307.41 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyclohexylsulfonylethoxy)phenyl]acetonitrile is sourced from PubChem (CID 64691638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).