3-[2-ethylsulfonylethyl(methyl)amino]propanenitrile

C8H16N2O2S — CID 43807787

IUPAC3-[2-ethylsulfonylethyl(methyl)amino]propanenitrile
SMILESCCS(=O)(=O)CCN(C)CCC#N
InChIInChI=1S/C8H16N2O2S/c1-3-13(11,12)8-7-10(2)6-4-5-9/h3-4,6-8H2,1-2H3
InChIKeyXBQFRTQBRKVSBS-UHFFFAOYSA-N
MW204.29 g/mol
LogP0.27
Rot. Bonds6

About 3-[2-ethylsulfonylethyl(methyl)amino]propanenitrile

3-[2-ethylsulfonylethyl(methyl)amino]propanenitrile (PubChem CID 43807787) has the molecular formula C8H16N2O2S and a molecular weight of 204.29 g/mol. Its IUPAC name is 3-[2-ethylsulfonylethyl(methyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[2-ethylsulfonylethyl(methyl)amino]propanenitrile
PubChem CID43807787
Molecular FormulaC8H16N2O2S
Molecular Weight204.29 g/mol
Exact Mass204.09
IUPAC Name3-[2-ethylsulfonylethyl(methyl)amino]propanenitrile
SMILESCCS(=O)(=O)CCN(C)CCC#N
InChIInChI=1S/C8H16N2O2S/c1-3-13(11,12)8-7-10(2)6-4-5-9/h3-4,6-8H2,1-2H3
InChIKeyXBQFRTQBRKVSBS-UHFFFAOYSA-N
XLogP0.27
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-ethylsulfonylethyl(methyl)amino]propanenitrile?
The IUPAC name of 3-[2-ethylsulfonylethyl(methyl)amino]propanenitrile (CID 43807787) is 3-[2-ethylsulfonylethyl(methyl)amino]propanenitrile.
What is the SMILES notation for 3-[2-ethylsulfonylethyl(methyl)amino]propanenitrile?
The canonical SMILES for 3-[2-ethylsulfonylethyl(methyl)amino]propanenitrile is CCS(=O)(=O)CCN(C)CCC#N.
What is the InChIKey of 3-[2-ethylsulfonylethyl(methyl)amino]propanenitrile?
The InChIKey is XBQFRTQBRKVSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2S/c1-3-13(11,12)8-7-10(2)6-4-5-9/h3-4,6-8H2,1-2H3.
What are the key properties of 3-[2-ethylsulfonylethyl(methyl)amino]propanenitrile?
3-[2-ethylsulfonylethyl(methyl)amino]propanenitrile has a molecular weight of 204.29 g/mol, XLogP of 0.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethylsulfonylethyl(methyl)amino]propanenitrile is sourced from PubChem (CID 43807787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).