5-(2-aminoethylsulfinyl)-2,2-dimethylpentanenitrile

C9H18N2OS — CID 81176521

IUPAC5-(2-aminoethylsulfinyl)-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCS(=O)CCN
InChIInChI=1S/C9H18N2OS/c1-9(2,8-11)4-3-6-13(12)7-5-10/h3-7,10H2,1-2H3
InChIKeyHJVBMLLGTYSDJS-UHFFFAOYSA-N
MW202.32 g/mol
LogP1.02
Rot. Bonds6

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

5-(2-aminoethylsulfinyl)-2,2-dimethylpentanenitrile (PubChem CID 81176521) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 5-(2-aminoethylsulfinyl)-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(2-aminoethylsulfinyl)-2,2-dimethylpentanenitrile
PubChem CID81176521
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name5-(2-aminoethylsulfinyl)-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCS(=O)CCN
InChIInChI=1S/C9H18N2OS/c1-9(2,8-11)4-3-6-13(12)7-5-10/h3-7,10H2,1-2H3
InChIKeyHJVBMLLGTYSDJS-UHFFFAOYSA-N
XLogP1.02
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethylsulfinyl)-2,2-dimethylpentanenitrile?
The IUPAC name of 5-(2-aminoethylsulfinyl)-2,2-dimethylpentanenitrile (CID 81176521) is 5-(2-aminoethylsulfinyl)-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-(2-aminoethylsulfinyl)-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-(2-aminoethylsulfinyl)-2,2-dimethylpentanenitrile is CC(C)(C#N)CCCS(=O)CCN.
What is the InChIKey of 5-(2-aminoethylsulfinyl)-2,2-dimethylpentanenitrile?
The InChIKey is HJVBMLLGTYSDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-9(2,8-11)4-3-6-13(12)7-5-10/h3-7,10H2,1-2H3.
What are the key properties of 5-(2-aminoethylsulfinyl)-2,2-dimethylpentanenitrile?
5-(2-aminoethylsulfinyl)-2,2-dimethylpentanenitrile has a molecular weight of 202.32 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethylsulfinyl)-2,2-dimethylpentanenitrile is sourced from PubChem (CID 81176521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).