2-propylsulfonylacetonitrile

C5H9NO2S — CID 519441

IUPAC2-propylsulfonylacetonitrile
SMILESCCCS(=O)(=O)CC#N
InChIInChI=1S/C5H9NO2S/c1-2-4-9(7,8)5-3-6/h2,4-5H2,1H3
InChIKeyOVGCBSNAUREBIE-UHFFFAOYSA-N
MW147.20 g/mol
LogP0.33
Rot. Bonds3

About 2-propylsulfonylacetonitrile

2-propylsulfonylacetonitrile (PubChem CID 519441) has the molecular formula C5H9NO2S and a molecular weight of 147.20 g/mol. Its IUPAC name is 2-propylsulfonylacetonitrile.

Molecular Properties

Compound Name2-propylsulfonylacetonitrile
PubChem CID519441
Molecular FormulaC5H9NO2S
Molecular Weight147.20 g/mol
Exact Mass147.04
IUPAC Name2-propylsulfonylacetonitrile
SMILESCCCS(=O)(=O)CC#N
InChIInChI=1S/C5H9NO2S/c1-2-4-9(7,8)5-3-6/h2,4-5H2,1H3
InChIKeyOVGCBSNAUREBIE-UHFFFAOYSA-N
XLogP0.33
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.20
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Dapansutrile
CID 12714644
2-(tert-Butylsulfonyl)acetonitrile
CID 2778536
n-Hexanesulphonylacetonitrile
CID 2817563
2-(Butane-1-sulfonyl)acetonitrile
CID 20388026
2-(Cyclopropanesulfonyl)acetonitrile
CID 56604721
2-Methanesulfonylpropanenitrile
CID 61693063
4-Methanesulfonyl-butyronitrile
CID 24807014
Cambridge id 5104092
CID 2172831
2-(Ethanesulfonyl)acetonitrile
CID 18790956
3-(Propane-1-sulfonyl)propanenitrile
CID 39235732
3-Butylsulfonylpropanenitrile
CID 64692851
3-((2-Cyanoethyl)thio)propanesulphonic acid
CID 111918

Frequently Asked Questions

What is the IUPAC name of 2-propylsulfonylacetonitrile?
The IUPAC name of 2-propylsulfonylacetonitrile (CID 519441) is 2-propylsulfonylacetonitrile.
What is the SMILES notation for 2-propylsulfonylacetonitrile?
The canonical SMILES for 2-propylsulfonylacetonitrile is CCCS(=O)(=O)CC#N.
What is the InChIKey of 2-propylsulfonylacetonitrile?
The InChIKey is OVGCBSNAUREBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2S/c1-2-4-9(7,8)5-3-6/h2,4-5H2,1H3.
What are the key properties of 2-propylsulfonylacetonitrile?
2-propylsulfonylacetonitrile has a molecular weight of 147.20 g/mol, XLogP of 0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfonylacetonitrile is sourced from PubChem (CID 519441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).