2-methyl-2-propylsulfonylpropanenitrile

C7H13NO2S — CID 116854990

IUPAC2-methyl-2-propylsulfonylpropanenitrile
SMILESCCCS(=O)(=O)C(C)(C)C#N
InChIInChI=1S/C7H13NO2S/c1-4-5-11(9,10)7(2,3)6-8/h4-5H2,1-3H3
InChIKeyCKHARSPCINHJRG-UHFFFAOYSA-N
MW175.25 g/mol
LogP1.11
Rot. Bonds3

About 2-methyl-2-propylsulfonylpropanenitrile

2-methyl-2-propylsulfonylpropanenitrile (PubChem CID 116854990) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 2-methyl-2-propylsulfonylpropanenitrile.

Molecular Properties

Compound Name2-methyl-2-propylsulfonylpropanenitrile
PubChem CID116854990
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name2-methyl-2-propylsulfonylpropanenitrile
SMILESCCCS(=O)(=O)C(C)(C)C#N
InChIInChI=1S/C7H13NO2S/c1-4-5-11(9,10)7(2,3)6-8/h4-5H2,1-3H3
InChIKeyCKHARSPCINHJRG-UHFFFAOYSA-N
XLogP1.11
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-propylsulfonylpropanenitrile?
The IUPAC name of 2-methyl-2-propylsulfonylpropanenitrile (CID 116854990) is 2-methyl-2-propylsulfonylpropanenitrile.
What is the SMILES notation for 2-methyl-2-propylsulfonylpropanenitrile?
The canonical SMILES for 2-methyl-2-propylsulfonylpropanenitrile is CCCS(=O)(=O)C(C)(C)C#N.
What is the InChIKey of 2-methyl-2-propylsulfonylpropanenitrile?
The InChIKey is CKHARSPCINHJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-4-5-11(9,10)7(2,3)6-8/h4-5H2,1-3H3.
What are the key properties of 2-methyl-2-propylsulfonylpropanenitrile?
2-methyl-2-propylsulfonylpropanenitrile has a molecular weight of 175.25 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-propylsulfonylpropanenitrile is sourced from PubChem (CID 116854990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).