3-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzonitrile

C14H18N2OS — CID 115611866

IUPAC3-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzonitrile
SMILESCC1CN(CCOc2cccc(C#N)c2)CCS1
InChIInChI=1S/C14H18N2OS/c1-12-11-16(6-8-18-12)5-7-17-14-4-2-3-13(9-14)10-15/h2-4,9,12H,5-8,11H2,1H3
InChIKeyHNODJBFYYAFJCW-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.37
Rot. Bonds4

About 3-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzonitrile

3-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzonitrile (PubChem CID 115611866) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 3-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzonitrile
PubChem CID115611866
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name3-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzonitrile
SMILESCC1CN(CCOc2cccc(C#N)c2)CCS1
InChIInChI=1S/C14H18N2OS/c1-12-11-16(6-8-18-12)5-7-17-14-4-2-3-13(9-14)10-15/h2-4,9,12H,5-8,11H2,1H3
InChIKeyHNODJBFYYAFJCW-UHFFFAOYSA-N
XLogP2.37
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(2-methylmorpholin-4-yl)ethoxy]benzonitrile
CID 43288608
3-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethoxy]benzonitrile
CID 79084884
3-[2-(2,2-dimethylthiomorpholin-4-yl)ethoxy]benzonitrile
CID 115683599
3-[2-(4-propylpiperazin-1-yl)ethoxy]benzonitrile
CID 43288798
3-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile
CID 103714071
3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]benzonitrile
CID 43592078
3-[2-(2,3-dimethylpiperidin-1-yl)ethoxy]benzonitrile
CID 62123204
3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]benzonitrile
CID 63164400
3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzonitrile
CID 60980737
3-[3-(3,4-dihydroxypyrrolidin-1-yl)propoxy]benzonitrile
CID 106669453
3-[2-(8-azaspiro[4.5]decan-8-yl)ethoxy]benzonitrile
CID 63160927
3-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethoxy]benzonitrile
CID 86953423

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzonitrile?
The IUPAC name of 3-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzonitrile (CID 115611866) is 3-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzonitrile?
The canonical SMILES for 3-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzonitrile is CC1CN(CCOc2cccc(C#N)c2)CCS1.
What is the InChIKey of 3-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzonitrile?
The InChIKey is HNODJBFYYAFJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-12-11-16(6-8-18-12)5-7-17-14-4-2-3-13(9-14)10-15/h2-4,9,12H,5-8,11H2,1H3.
What are the key properties of 3-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzonitrile?
3-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzonitrile has a molecular weight of 262.38 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzonitrile is sourced from PubChem (CID 115611866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).