3-(3-methylsulfonylpropylamino)pentanenitrile

C9H18N2O2S — CID 61021009

IUPAC3-(3-methylsulfonylpropylamino)pentanenitrile
SMILESCCC(CC#N)NCCCS(C)(=O)=O
InChIInChI=1S/C9H18N2O2S/c1-3-9(5-6-10)11-7-4-8-14(2,12)13/h9,11H,3-5,7-8H2,1-2H3
InChIKeyXAJIOYIROKRLIE-UHFFFAOYSA-N
MW218.32 g/mol
LogP0.70
Rot. Bonds7

About 3-(3-methylsulfonylpropylamino)pentanenitrile

3-(3-methylsulfonylpropylamino)pentanenitrile (PubChem CID 61021009) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 3-(3-methylsulfonylpropylamino)pentanenitrile.

Molecular Properties

Compound Name3-(3-methylsulfonylpropylamino)pentanenitrile
PubChem CID61021009
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Name3-(3-methylsulfonylpropylamino)pentanenitrile
SMILESCCC(CC#N)NCCCS(C)(=O)=O
InChIInChI=1S/C9H18N2O2S/c1-3-9(5-6-10)11-7-4-8-14(2,12)13/h9,11H,3-5,7-8H2,1-2H3
InChIKeyXAJIOYIROKRLIE-UHFFFAOYSA-N
XLogP0.70
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfonylpropylamino)pentanenitrile?
The IUPAC name of 3-(3-methylsulfonylpropylamino)pentanenitrile (CID 61021009) is 3-(3-methylsulfonylpropylamino)pentanenitrile.
What is the SMILES notation for 3-(3-methylsulfonylpropylamino)pentanenitrile?
The canonical SMILES for 3-(3-methylsulfonylpropylamino)pentanenitrile is CCC(CC#N)NCCCS(C)(=O)=O.
What is the InChIKey of 3-(3-methylsulfonylpropylamino)pentanenitrile?
The InChIKey is XAJIOYIROKRLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-3-9(5-6-10)11-7-4-8-14(2,12)13/h9,11H,3-5,7-8H2,1-2H3.
What are the key properties of 3-(3-methylsulfonylpropylamino)pentanenitrile?
3-(3-methylsulfonylpropylamino)pentanenitrile has a molecular weight of 218.32 g/mol, XLogP of 0.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfonylpropylamino)pentanenitrile is sourced from PubChem (CID 61021009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).