2,2,5-trimethyl-5-methylsulfonylhexanenitrile

C10H19NO2S — CID 138708146

IUPAC2,2,5-trimethyl-5-methylsulfonylhexanenitrile
SMILESCC(C)(C#N)CCC(C)(C)S(C)(=O)=O
InChIInChI=1S/C10H19NO2S/c1-9(2,8-11)6-7-10(3,4)14(5,12)13/h6-7H2,1-5H3
InChIKeyIZEDUJCILQBAGJ-UHFFFAOYSA-N
MW217.33 g/mol
LogP2.14
Rot. Bonds4

About 2,2,5-trimethyl-5-methylsulfonylhexanenitrile

2,2,5-trimethyl-5-methylsulfonylhexanenitrile (PubChem CID 138708146) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 2,2,5-trimethyl-5-methylsulfonylhexanenitrile.

Molecular Properties

Compound Name2,2,5-trimethyl-5-methylsulfonylhexanenitrile
PubChem CID138708146
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name2,2,5-trimethyl-5-methylsulfonylhexanenitrile
SMILESCC(C)(C#N)CCC(C)(C)S(C)(=O)=O
InChIInChI=1S/C10H19NO2S/c1-9(2,8-11)6-7-10(3,4)14(5,12)13/h6-7H2,1-5H3
InChIKeyIZEDUJCILQBAGJ-UHFFFAOYSA-N
XLogP2.14
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,5-trimethyl-5-methylsulfonylhexanenitrile?
The IUPAC name of 2,2,5-trimethyl-5-methylsulfonylhexanenitrile (CID 138708146) is 2,2,5-trimethyl-5-methylsulfonylhexanenitrile.
What is the SMILES notation for 2,2,5-trimethyl-5-methylsulfonylhexanenitrile?
The canonical SMILES for 2,2,5-trimethyl-5-methylsulfonylhexanenitrile is CC(C)(C#N)CCC(C)(C)S(C)(=O)=O.
What is the InChIKey of 2,2,5-trimethyl-5-methylsulfonylhexanenitrile?
The InChIKey is IZEDUJCILQBAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-9(2,8-11)6-7-10(3,4)14(5,12)13/h6-7H2,1-5H3.
What are the key properties of 2,2,5-trimethyl-5-methylsulfonylhexanenitrile?
2,2,5-trimethyl-5-methylsulfonylhexanenitrile has a molecular weight of 217.33 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trimethyl-5-methylsulfonylhexanenitrile is sourced from PubChem (CID 138708146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).