3-(2-hydroxyethylsulfonyl)propanenitrile

C5H9NO3S — CID 15249331

IUPAC3-(2-hydroxyethylsulfonyl)propanenitrile
SMILESN#CCCS(=O)(=O)CCO
InChIInChI=1S/C5H9NO3S/c6-2-1-4-10(8,9)5-3-7/h7H,1,3-5H2
InChIKeyVXAVZIYMBSNVGU-UHFFFAOYSA-N
MW163.20 g/mol
LogP-0.69
Rot. Bonds4

About 3-(2-hydroxyethylsulfonyl)propanenitrile

3-(2-hydroxyethylsulfonyl)propanenitrile (PubChem CID 15249331) has the molecular formula C5H9NO3S and a molecular weight of 163.20 g/mol. Its IUPAC name is 3-(2-hydroxyethylsulfonyl)propanenitrile.

Molecular Properties

Compound Name3-(2-hydroxyethylsulfonyl)propanenitrile
PubChem CID15249331
Molecular FormulaC5H9NO3S
Molecular Weight163.20 g/mol
Exact Mass163.03
IUPAC Name3-(2-hydroxyethylsulfonyl)propanenitrile
SMILESN#CCCS(=O)(=O)CCO
InChIInChI=1S/C5H9NO3S/c6-2-1-4-10(8,9)5-3-7/h7H,1,3-5H2
InChIKeyVXAVZIYMBSNVGU-UHFFFAOYSA-N
XLogP-0.69
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethylsulfonyl)propanenitrile?
The IUPAC name of 3-(2-hydroxyethylsulfonyl)propanenitrile (CID 15249331) is 3-(2-hydroxyethylsulfonyl)propanenitrile.
What is the SMILES notation for 3-(2-hydroxyethylsulfonyl)propanenitrile?
The canonical SMILES for 3-(2-hydroxyethylsulfonyl)propanenitrile is N#CCCS(=O)(=O)CCO.
What is the InChIKey of 3-(2-hydroxyethylsulfonyl)propanenitrile?
The InChIKey is VXAVZIYMBSNVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3S/c6-2-1-4-10(8,9)5-3-7/h7H,1,3-5H2.
What are the key properties of 3-(2-hydroxyethylsulfonyl)propanenitrile?
3-(2-hydroxyethylsulfonyl)propanenitrile has a molecular weight of 163.20 g/mol, XLogP of -0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylsulfonyl)propanenitrile is sourced from PubChem (CID 15249331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).