2-cyclopropyl-2-methylsulfonylpropanenitrile

C7H11NO2S — CID 90137932

IUPAC2-cyclopropyl-2-methylsulfonylpropanenitrile
SMILESCC(C#N)(C1CC1)S(C)(=O)=O
InChIInChI=1S/C7H11NO2S/c1-7(5-8,6-3-4-6)11(2,9)10/h6H,3-4H2,1-2H3
InChIKeySKLWKBCPADIKHN-UHFFFAOYSA-N
MW173.24 g/mol
LogP0.72
Rot. Bonds2

About 2-cyclopropyl-2-methylsulfonylpropanenitrile

2-cyclopropyl-2-methylsulfonylpropanenitrile (PubChem CID 90137932) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is 2-cyclopropyl-2-methylsulfonylpropanenitrile.

Molecular Properties

Compound Name2-cyclopropyl-2-methylsulfonylpropanenitrile
PubChem CID90137932
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Name2-cyclopropyl-2-methylsulfonylpropanenitrile
SMILESCC(C#N)(C1CC1)S(C)(=O)=O
InChIInChI=1S/C7H11NO2S/c1-7(5-8,6-3-4-6)11(2,9)10/h6H,3-4H2,1-2H3
InChIKeySKLWKBCPADIKHN-UHFFFAOYSA-N
XLogP0.72
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-methylsulfonylpropanenitrile?
The IUPAC name of 2-cyclopropyl-2-methylsulfonylpropanenitrile (CID 90137932) is 2-cyclopropyl-2-methylsulfonylpropanenitrile.
What is the SMILES notation for 2-cyclopropyl-2-methylsulfonylpropanenitrile?
The canonical SMILES for 2-cyclopropyl-2-methylsulfonylpropanenitrile is CC(C#N)(C1CC1)S(C)(=O)=O.
What is the InChIKey of 2-cyclopropyl-2-methylsulfonylpropanenitrile?
The InChIKey is SKLWKBCPADIKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-7(5-8,6-3-4-6)11(2,9)10/h6H,3-4H2,1-2H3.
What are the key properties of 2-cyclopropyl-2-methylsulfonylpropanenitrile?
2-cyclopropyl-2-methylsulfonylpropanenitrile has a molecular weight of 173.24 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-methylsulfonylpropanenitrile is sourced from PubChem (CID 90137932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).