5-(2-aminoethylsulfonyl)-2,2-dimethylpentanenitrile

C9H18N2O2S — CID 81176369

IUPAC5-(2-aminoethylsulfonyl)-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCS(=O)(=O)CCN
InChIInChI=1S/C9H18N2O2S/c1-9(2,8-11)4-3-6-14(12,13)7-5-10/h3-7,10H2,1-2H3
InChIKeyANISUHJXGSFAEF-UHFFFAOYSA-N
MW218.32 g/mol
LogP0.69
Rot. Bonds6

About 5-(2-aminoethylsulfonyl)-2,2-dimethylpentanenitrile

5-(2-aminoethylsulfonyl)-2,2-dimethylpentanenitrile (PubChem CID 81176369) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 5-(2-aminoethylsulfonyl)-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(2-aminoethylsulfonyl)-2,2-dimethylpentanenitrile
PubChem CID81176369
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Name5-(2-aminoethylsulfonyl)-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCS(=O)(=O)CCN
InChIInChI=1S/C9H18N2O2S/c1-9(2,8-11)4-3-6-14(12,13)7-5-10/h3-7,10H2,1-2H3
InChIKeyANISUHJXGSFAEF-UHFFFAOYSA-N
XLogP0.69
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethylsulfonyl)-2,2-dimethylpentanenitrile?
The IUPAC name of 5-(2-aminoethylsulfonyl)-2,2-dimethylpentanenitrile (CID 81176369) is 5-(2-aminoethylsulfonyl)-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-(2-aminoethylsulfonyl)-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-(2-aminoethylsulfonyl)-2,2-dimethylpentanenitrile is CC(C)(C#N)CCCS(=O)(=O)CCN.
What is the InChIKey of 5-(2-aminoethylsulfonyl)-2,2-dimethylpentanenitrile?
The InChIKey is ANISUHJXGSFAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-9(2,8-11)4-3-6-14(12,13)7-5-10/h3-7,10H2,1-2H3.
What are the key properties of 5-(2-aminoethylsulfonyl)-2,2-dimethylpentanenitrile?
5-(2-aminoethylsulfonyl)-2,2-dimethylpentanenitrile has a molecular weight of 218.32 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethylsulfonyl)-2,2-dimethylpentanenitrile is sourced from PubChem (CID 81176369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).