5-ethylsulfonyl-2-(hydroxymethyl)pentanenitrile

C8H15NO3S — CID 65097029

IUPAC5-ethylsulfonyl-2-(hydroxymethyl)pentanenitrile
SMILESCCS(=O)(=O)CCCC(C#N)CO
InChIInChI=1S/C8H15NO3S/c1-2-13(11,12)5-3-4-8(6-9)7-10/h8,10H,2-5,7H2,1H3
InChIKeyQIJODVCHGUTCJF-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.33
Rot. Bonds6

About 5-ethylsulfonyl-2-(hydroxymethyl)pentanenitrile

5-ethylsulfonyl-2-(hydroxymethyl)pentanenitrile (PubChem CID 65097029) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 5-ethylsulfonyl-2-(hydroxymethyl)pentanenitrile.

Molecular Properties

Compound Name5-ethylsulfonyl-2-(hydroxymethyl)pentanenitrile
PubChem CID65097029
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name5-ethylsulfonyl-2-(hydroxymethyl)pentanenitrile
SMILESCCS(=O)(=O)CCCC(C#N)CO
InChIInChI=1S/C8H15NO3S/c1-2-13(11,12)5-3-4-8(6-9)7-10/h8,10H,2-5,7H2,1H3
InChIKeyQIJODVCHGUTCJF-UHFFFAOYSA-N
XLogP0.33
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-2-(hydroxymethyl)pentanenitrile?
The IUPAC name of 5-ethylsulfonyl-2-(hydroxymethyl)pentanenitrile (CID 65097029) is 5-ethylsulfonyl-2-(hydroxymethyl)pentanenitrile.
What is the SMILES notation for 5-ethylsulfonyl-2-(hydroxymethyl)pentanenitrile?
The canonical SMILES for 5-ethylsulfonyl-2-(hydroxymethyl)pentanenitrile is CCS(=O)(=O)CCCC(C#N)CO.
What is the InChIKey of 5-ethylsulfonyl-2-(hydroxymethyl)pentanenitrile?
The InChIKey is QIJODVCHGUTCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-2-13(11,12)5-3-4-8(6-9)7-10/h8,10H,2-5,7H2,1H3.
What are the key properties of 5-ethylsulfonyl-2-(hydroxymethyl)pentanenitrile?
5-ethylsulfonyl-2-(hydroxymethyl)pentanenitrile has a molecular weight of 205.28 g/mol, XLogP of 0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-2-(hydroxymethyl)pentanenitrile is sourced from PubChem (CID 65097029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).