3-(2-methylsulfonylethylamino)pentanenitrile

C8H16N2O2S — CID 60918812

IUPAC3-(2-methylsulfonylethylamino)pentanenitrile
SMILESCCC(CC#N)NCCS(C)(=O)=O
InChIInChI=1S/C8H16N2O2S/c1-3-8(4-5-9)10-6-7-13(2,11)12/h8,10H,3-4,6-7H2,1-2H3
InChIKeyHOROHWNHKIACJC-UHFFFAOYSA-N
MW204.29 g/mol
LogP0.31
Rot. Bonds6

About 3-(2-methylsulfonylethylamino)pentanenitrile

3-(2-methylsulfonylethylamino)pentanenitrile (PubChem CID 60918812) has the molecular formula C8H16N2O2S and a molecular weight of 204.29 g/mol. Its IUPAC name is 3-(2-methylsulfonylethylamino)pentanenitrile.

Molecular Properties

Compound Name3-(2-methylsulfonylethylamino)pentanenitrile
PubChem CID60918812
Molecular FormulaC8H16N2O2S
Molecular Weight204.29 g/mol
Exact Mass204.09
IUPAC Name3-(2-methylsulfonylethylamino)pentanenitrile
SMILESCCC(CC#N)NCCS(C)(=O)=O
InChIInChI=1S/C8H16N2O2S/c1-3-8(4-5-9)10-6-7-13(2,11)12/h8,10H,3-4,6-7H2,1-2H3
InChIKeyHOROHWNHKIACJC-UHFFFAOYSA-N
XLogP0.31
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfonylethylamino)pentanenitrile?
The IUPAC name of 3-(2-methylsulfonylethylamino)pentanenitrile (CID 60918812) is 3-(2-methylsulfonylethylamino)pentanenitrile.
What is the SMILES notation for 3-(2-methylsulfonylethylamino)pentanenitrile?
The canonical SMILES for 3-(2-methylsulfonylethylamino)pentanenitrile is CCC(CC#N)NCCS(C)(=O)=O.
What is the InChIKey of 3-(2-methylsulfonylethylamino)pentanenitrile?
The InChIKey is HOROHWNHKIACJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2S/c1-3-8(4-5-9)10-6-7-13(2,11)12/h8,10H,3-4,6-7H2,1-2H3.
What are the key properties of 3-(2-methylsulfonylethylamino)pentanenitrile?
3-(2-methylsulfonylethylamino)pentanenitrile has a molecular weight of 204.29 g/mol, XLogP of 0.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfonylethylamino)pentanenitrile is sourced from PubChem (CID 60918812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).