3-(2-methoxyethylsulfinyl)-3-phenylpropanenitrile

C12H15NO2S — CID 64691543

IUPAC3-(2-methoxyethylsulfinyl)-3-phenylpropanenitrile
SMILESCOCCS(=O)C(CC#N)c1ccccc1
InChIInChI=1S/C12H15NO2S/c1-15-9-10-16(14)12(7-8-13)11-5-3-2-4-6-11/h2-6,12H,7,9-10H2,1H3
InChIKeyGETUADLWXRBGLK-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.04
Rot. Bonds6

About 3-(2-methoxyethylsulfinyl)-3-phenylpropanenitrile

3-(2-methoxyethylsulfinyl)-3-phenylpropanenitrile (PubChem CID 64691543) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 3-(2-methoxyethylsulfinyl)-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-(2-methoxyethylsulfinyl)-3-phenylpropanenitrile
PubChem CID64691543
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name3-(2-methoxyethylsulfinyl)-3-phenylpropanenitrile
SMILESCOCCS(=O)C(CC#N)c1ccccc1
InChIInChI=1S/C12H15NO2S/c1-15-9-10-16(14)12(7-8-13)11-5-3-2-4-6-11/h2-6,12H,7,9-10H2,1H3
InChIKeyGETUADLWXRBGLK-UHFFFAOYSA-N
XLogP2.04
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methoxypropylsulfinyl)-3-phenylpropanenitrile
CID 64690234
3-(3-methylbutylsulfinyl)-3-phenylpropanenitrile
CID 107767357
[[(R)-2-methoxyethylsulfinyl]-phenylmethyl]benzene
CID 129383250
2-(2-methoxyethylsulfinyl)-1,2-diphenylethanamine
CID 64653091
3-(3-methoxypropoxy)-3-phenylpropanenitrile
CID 115001313
3-(2-methoxyethoxyamino)-3-phenylpropanenitrile
CID 82722769
3-[2-methoxyethyl(methyl)amino]-3-phenylpropanenitrile
CID 62778735
3-[2-(2-methoxyethoxy)ethylamino]-3-phenylpropanenitrile
CID 62780401
(2R)-2-(2-methoxyethoxy)-2-phenylacetonitrile
CID 174633888
2-[(2-cyano-1-phenylethyl)-methylamino]-N-(2-methoxyethyl)acetamide
CID 62778905
3-[3-(methoxymethyl)pyrrolidin-1-yl]-3-phenylpropanenitrile
CID 64597905
3-[1-cyclopropylethyl(2-methoxyethyl)amino]-3-phenylpropanenitrile
CID 62780066

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethylsulfinyl)-3-phenylpropanenitrile?
The IUPAC name of 3-(2-methoxyethylsulfinyl)-3-phenylpropanenitrile (CID 64691543) is 3-(2-methoxyethylsulfinyl)-3-phenylpropanenitrile.
What is the SMILES notation for 3-(2-methoxyethylsulfinyl)-3-phenylpropanenitrile?
The canonical SMILES for 3-(2-methoxyethylsulfinyl)-3-phenylpropanenitrile is COCCS(=O)C(CC#N)c1ccccc1.
What is the InChIKey of 3-(2-methoxyethylsulfinyl)-3-phenylpropanenitrile?
The InChIKey is GETUADLWXRBGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-15-9-10-16(14)12(7-8-13)11-5-3-2-4-6-11/h2-6,12H,7,9-10H2,1H3.
What are the key properties of 3-(2-methoxyethylsulfinyl)-3-phenylpropanenitrile?
3-(2-methoxyethylsulfinyl)-3-phenylpropanenitrile has a molecular weight of 237.32 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylsulfinyl)-3-phenylpropanenitrile is sourced from PubChem (CID 64691543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).