3-[3-(2-chloroethylsulfonyl)propylamino]propanenitrile

C8H15ClN2O2S — CID 19078109

IUPAC3-[3-(2-chloroethylsulfonyl)propylamino]propanenitrile
SMILESN#CCCNCCCS(=O)(=O)CCCl
InChIInChI=1S/C8H15ClN2O2S/c9-3-8-14(12,13)7-2-6-11-5-1-4-10/h11H,1-3,5-8H2
InChIKeyAZCHAHRQWGSIEI-UHFFFAOYSA-N
MW238.74 g/mol
LogP0.53
Rot. Bonds8

About 3-[3-(2-chloroethylsulfonyl)propylamino]propanenitrile

3-[3-(2-chloroethylsulfonyl)propylamino]propanenitrile (PubChem CID 19078109) has the molecular formula C8H15ClN2O2S and a molecular weight of 238.74 g/mol. Its IUPAC name is 3-[3-(2-chloroethylsulfonyl)propylamino]propanenitrile.

Molecular Properties

Compound Name3-[3-(2-chloroethylsulfonyl)propylamino]propanenitrile
PubChem CID19078109
Molecular FormulaC8H15ClN2O2S
Molecular Weight238.74 g/mol
Exact Mass238.05
IUPAC Name3-[3-(2-chloroethylsulfonyl)propylamino]propanenitrile
SMILESN#CCCNCCCS(=O)(=O)CCCl
InChIInChI=1S/C8H15ClN2O2S/c9-3-8-14(12,13)7-2-6-11-5-1-4-10/h11H,1-3,5-8H2
InChIKeyAZCHAHRQWGSIEI-UHFFFAOYSA-N
XLogP0.53
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.74
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chloroethylsulfonyl)propylamino]propanenitrile?
The IUPAC name of 3-[3-(2-chloroethylsulfonyl)propylamino]propanenitrile (CID 19078109) is 3-[3-(2-chloroethylsulfonyl)propylamino]propanenitrile.
What is the SMILES notation for 3-[3-(2-chloroethylsulfonyl)propylamino]propanenitrile?
The canonical SMILES for 3-[3-(2-chloroethylsulfonyl)propylamino]propanenitrile is N#CCCNCCCS(=O)(=O)CCCl.
What is the InChIKey of 3-[3-(2-chloroethylsulfonyl)propylamino]propanenitrile?
The InChIKey is AZCHAHRQWGSIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClN2O2S/c9-3-8-14(12,13)7-2-6-11-5-1-4-10/h11H,1-3,5-8H2.
What are the key properties of 3-[3-(2-chloroethylsulfonyl)propylamino]propanenitrile?
3-[3-(2-chloroethylsulfonyl)propylamino]propanenitrile has a molecular weight of 238.74 g/mol, XLogP of 0.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chloroethylsulfonyl)propylamino]propanenitrile is sourced from PubChem (CID 19078109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).