2-cyclopropyl-2-methylsulfonylacetonitrile

C6H9NO2S — CID 118553327

IUPAC2-cyclopropyl-2-methylsulfonylacetonitrile
SMILESCS(=O)(=O)C(C#N)C1CC1
InChIInChI=1S/C6H9NO2S/c1-10(8,9)6(4-7)5-2-3-5/h5-6H,2-3H2,1H3
InChIKeyDVNROUVTWPBSMJ-UHFFFAOYSA-N
MW159.21 g/mol
LogP0.33
Rot. Bonds2

About 2-cyclopropyl-2-methylsulfonylacetonitrile

2-cyclopropyl-2-methylsulfonylacetonitrile (PubChem CID 118553327) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is 2-cyclopropyl-2-methylsulfonylacetonitrile.

Molecular Properties

Compound Name2-cyclopropyl-2-methylsulfonylacetonitrile
PubChem CID118553327
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Name2-cyclopropyl-2-methylsulfonylacetonitrile
SMILESCS(=O)(=O)C(C#N)C1CC1
InChIInChI=1S/C6H9NO2S/c1-10(8,9)6(4-7)5-2-3-5/h5-6H,2-3H2,1H3
InChIKeyDVNROUVTWPBSMJ-UHFFFAOYSA-N
XLogP0.33
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-methylsulfonylacetonitrile?
The IUPAC name of 2-cyclopropyl-2-methylsulfonylacetonitrile (CID 118553327) is 2-cyclopropyl-2-methylsulfonylacetonitrile.
What is the SMILES notation for 2-cyclopropyl-2-methylsulfonylacetonitrile?
The canonical SMILES for 2-cyclopropyl-2-methylsulfonylacetonitrile is CS(=O)(=O)C(C#N)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-methylsulfonylacetonitrile?
The InChIKey is DVNROUVTWPBSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S/c1-10(8,9)6(4-7)5-2-3-5/h5-6H,2-3H2,1H3.
What are the key properties of 2-cyclopropyl-2-methylsulfonylacetonitrile?
2-cyclopropyl-2-methylsulfonylacetonitrile has a molecular weight of 159.21 g/mol, XLogP of 0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-methylsulfonylacetonitrile is sourced from PubChem (CID 118553327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).