3-[3-ethylsulfonylpropyl(2-methylpropyl)amino]propanenitrile

C12H24N2O2S — CID 65092853

IUPAC3-[3-ethylsulfonylpropyl(2-methylpropyl)amino]propanenitrile
SMILESCCS(=O)(=O)CCCN(CCC#N)CC(C)C
InChIInChI=1S/C12H24N2O2S/c1-4-17(15,16)10-6-9-14(8-5-7-13)11-12(2)3/h12H,4-6,8-11H2,1-3H3
InChIKeyIPRVNEXJENXFSI-UHFFFAOYSA-N
MW260.40 g/mol
LogP1.68
Rot. Bonds9

About 3-[3-ethylsulfonylpropyl(2-methylpropyl)amino]propanenitrile

3-[3-ethylsulfonylpropyl(2-methylpropyl)amino]propanenitrile (PubChem CID 65092853) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is 3-[3-ethylsulfonylpropyl(2-methylpropyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[3-ethylsulfonylpropyl(2-methylpropyl)amino]propanenitrile
PubChem CID65092853
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name3-[3-ethylsulfonylpropyl(2-methylpropyl)amino]propanenitrile
SMILESCCS(=O)(=O)CCCN(CCC#N)CC(C)C
InChIInChI=1S/C12H24N2O2S/c1-4-17(15,16)10-6-9-14(8-5-7-13)11-12(2)3/h12H,4-6,8-11H2,1-3H3
InChIKeyIPRVNEXJENXFSI-UHFFFAOYSA-N
XLogP1.68
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-ethylsulfonylpropyl(2-methylpropyl)amino]propanenitrile?
The IUPAC name of 3-[3-ethylsulfonylpropyl(2-methylpropyl)amino]propanenitrile (CID 65092853) is 3-[3-ethylsulfonylpropyl(2-methylpropyl)amino]propanenitrile.
What is the SMILES notation for 3-[3-ethylsulfonylpropyl(2-methylpropyl)amino]propanenitrile?
The canonical SMILES for 3-[3-ethylsulfonylpropyl(2-methylpropyl)amino]propanenitrile is CCS(=O)(=O)CCCN(CCC#N)CC(C)C.
What is the InChIKey of 3-[3-ethylsulfonylpropyl(2-methylpropyl)amino]propanenitrile?
The InChIKey is IPRVNEXJENXFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-4-17(15,16)10-6-9-14(8-5-7-13)11-12(2)3/h12H,4-6,8-11H2,1-3H3.
What are the key properties of 3-[3-ethylsulfonylpropyl(2-methylpropyl)amino]propanenitrile?
3-[3-ethylsulfonylpropyl(2-methylpropyl)amino]propanenitrile has a molecular weight of 260.40 g/mol, XLogP of 1.68, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethylsulfonylpropyl(2-methylpropyl)amino]propanenitrile is sourced from PubChem (CID 65092853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).