3-[2-(2,2-dimethylthiomorpholin-4-yl)ethoxy]benzonitrile

C15H20N2OS — CID 115683599

IUPAC3-[2-(2,2-dimethylthiomorpholin-4-yl)ethoxy]benzonitrile
SMILESCC1(C)CN(CCOc2cccc(C#N)c2)CCS1
InChIInChI=1S/C15H20N2OS/c1-15(2)12-17(7-9-19-15)6-8-18-14-5-3-4-13(10-14)11-16/h3-5,10H,6-9,12H2,1-2H3
InChIKeyDRRSSPGYWVZZIB-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.76
Rot. Bonds4

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

3-[2-(2,2-dimethylthiomorpholin-4-yl)ethoxy]benzonitrile (PubChem CID 115683599) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 3-[2-(2,2-dimethylthiomorpholin-4-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-(2,2-dimethylthiomorpholin-4-yl)ethoxy]benzonitrile
PubChem CID115683599
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name3-[2-(2,2-dimethylthiomorpholin-4-yl)ethoxy]benzonitrile
SMILESCC1(C)CN(CCOc2cccc(C#N)c2)CCS1
InChIInChI=1S/C15H20N2OS/c1-15(2)12-17(7-9-19-15)6-8-18-14-5-3-4-13(10-14)11-16/h3-5,10H,6-9,12H2,1-2H3
InChIKeyDRRSSPGYWVZZIB-UHFFFAOYSA-N
XLogP2.76
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[2-(2,2-dimethylthiomorpholin-4-yl)ethoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzonitrile
CID 115611866
3-[2-(4-propylpiperazin-1-yl)ethoxy]benzonitrile
CID 43288798
3-[2-(8-azaspiro[4.5]decan-8-yl)ethoxy]benzonitrile
CID 63160927
3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]benzonitrile
CID 43592078
3-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile
CID 103714071
3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzonitrile
CID 60980737
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-(7,7-dimethyl-1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide
CID 107455208
3-[3-(azocan-1-yl)propoxy]benzonitrile
CID 43288881
3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethoxy]benzonitrile
CID 43288616
3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]benzonitrile
CID 43592083

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-dimethylthiomorpholin-4-yl)ethoxy]benzonitrile?
The IUPAC name of 3-[2-(2,2-dimethylthiomorpholin-4-yl)ethoxy]benzonitrile (CID 115683599) is 3-[2-(2,2-dimethylthiomorpholin-4-yl)ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-(2,2-dimethylthiomorpholin-4-yl)ethoxy]benzonitrile?
The canonical SMILES for 3-[2-(2,2-dimethylthiomorpholin-4-yl)ethoxy]benzonitrile is CC1(C)CN(CCOc2cccc(C#N)c2)CCS1.
What is the InChIKey of 3-[2-(2,2-dimethylthiomorpholin-4-yl)ethoxy]benzonitrile?
The InChIKey is DRRSSPGYWVZZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-15(2)12-17(7-9-19-15)6-8-18-14-5-3-4-13(10-14)11-16/h3-5,10H,6-9,12H2,1-2H3.
What are the key properties of 3-[2-(2,2-dimethylthiomorpholin-4-yl)ethoxy]benzonitrile?
3-[2-(2,2-dimethylthiomorpholin-4-yl)ethoxy]benzonitrile has a molecular weight of 276.40 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-dimethylthiomorpholin-4-yl)ethoxy]benzonitrile is sourced from PubChem (CID 115683599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).