3-[[2-[(S)-methylsulfinyl]ethylamino]methyl]benzonitrile

C11H14N2OS — CID 95770853

IUPAC3-[[2-[(S)-methylsulfinyl]ethylamino]methyl]benzonitrile
SMILESC[S@](=O)CCNCc1cccc(C#N)c1
InChIInChI=1S/C11H14N2OS/c1-15(14)6-5-13-9-11-4-2-3-10(7-11)8-12/h2-4,7,13H,5-6,9H2,1H3/t15-/m0/s1
InChIKeyDXLJEJSGDUYULF-HNNXBMFYSA-N
MW222.31 g/mol
LogP1.03
Rot. Bonds5

About 3-[[2-[(S)-methylsulfinyl]ethylamino]methyl]benzonitrile

3-[[2-[(S)-methylsulfinyl]ethylamino]methyl]benzonitrile (PubChem CID 95770853) has the molecular formula C11H14N2OS and a molecular weight of 222.31 g/mol. Its IUPAC name is 3-[[2-[(S)-methylsulfinyl]ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-[(S)-methylsulfinyl]ethylamino]methyl]benzonitrile
PubChem CID95770853
Molecular FormulaC11H14N2OS
Molecular Weight222.31 g/mol
Exact Mass222.08
IUPAC Name3-[[2-[(S)-methylsulfinyl]ethylamino]methyl]benzonitrile
SMILESC[S@](=O)CCNCc1cccc(C#N)c1
InChIInChI=1S/C11H14N2OS/c1-15(14)6-5-13-9-11-4-2-3-10(7-11)8-12/h2-4,7,13H,5-6,9H2,1H3/t15-/m0/s1
InChIKeyDXLJEJSGDUYULF-HNNXBMFYSA-N
XLogP1.03
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3-methylphenyl)methyl]-2-methylsulfinylethanamine
CID 71930850
3-[(2-aminoethylamino)methyl]benzonitrile
CID 60887559
3-[[2-(dimethylamino)ethylamino]methyl]benzonitrile;dihydrochloride
CID 47002374
N-[[3-(methoxymethyl)phenyl]methyl]-2-methylsulfinylethanamine
CID 115654099
3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54936274
3-[(4,4-dimethylpentylamino)methyl]benzonitrile
CID 113240115
3-[(3-methoxypropylamino)methyl]benzonitrile
CID 28673378
3-[(2,2-dimethylpropylamino)methyl]benzonitrile
CID 61166413
3-[[(3,5-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54980443
N-[(3,4-dimethylphenyl)methyl]-2-[(S)-methylsulfinyl]ethanamine
CID 97070832
3-[(3-cyanophenyl)methylamino]-N,N-diethylpropanamide
CID 54934968
3-[[3-[benzyl(methyl)amino]propylamino]methyl]benzonitrile
CID 43824534

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(S)-methylsulfinyl]ethylamino]methyl]benzonitrile?
The IUPAC name of 3-[[2-[(S)-methylsulfinyl]ethylamino]methyl]benzonitrile (CID 95770853) is 3-[[2-[(S)-methylsulfinyl]ethylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-[(S)-methylsulfinyl]ethylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[2-[(S)-methylsulfinyl]ethylamino]methyl]benzonitrile is C[S@](=O)CCNCc1cccc(C#N)c1.
What is the InChIKey of 3-[[2-[(S)-methylsulfinyl]ethylamino]methyl]benzonitrile?
The InChIKey is DXLJEJSGDUYULF-HNNXBMFYSA-N. The full InChI is InChI=1S/C11H14N2OS/c1-15(14)6-5-13-9-11-4-2-3-10(7-11)8-12/h2-4,7,13H,5-6,9H2,1H3/t15-/m0/s1.
What are the key properties of 3-[[2-[(S)-methylsulfinyl]ethylamino]methyl]benzonitrile?
3-[[2-[(S)-methylsulfinyl]ethylamino]methyl]benzonitrile has a molecular weight of 222.31 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(S)-methylsulfinyl]ethylamino]methyl]benzonitrile is sourced from PubChem (CID 95770853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).