2,2-dimethyl-5-(oxan-4-ylsulfonyl)pentanenitrile

C12H21NO3S — CID 65262888

IUPAC2,2-dimethyl-5-(oxan-4-ylsulfonyl)pentanenitrile
SMILESCC(C)(C#N)CCCS(=O)(=O)C1CCOCC1
InChIInChI=1S/C12H21NO3S/c1-12(2,10-13)6-3-9-17(14,15)11-4-7-16-8-5-11/h11H,3-9H2,1-2H3
InChIKeyZAOWHNVFJDXUNN-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.91
Rot. Bonds5

About 2,2-dimethyl-5-(oxan-4-ylsulfonyl)pentanenitrile

2,2-dimethyl-5-(oxan-4-ylsulfonyl)pentanenitrile (PubChem CID 65262888) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 2,2-dimethyl-5-(oxan-4-ylsulfonyl)pentanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-(oxan-4-ylsulfonyl)pentanenitrile
PubChem CID65262888
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name2,2-dimethyl-5-(oxan-4-ylsulfonyl)pentanenitrile
SMILESCC(C)(C#N)CCCS(=O)(=O)C1CCOCC1
InChIInChI=1S/C12H21NO3S/c1-12(2,10-13)6-3-9-17(14,15)11-4-7-16-8-5-11/h11H,3-9H2,1-2H3
InChIKeyZAOWHNVFJDXUNN-UHFFFAOYSA-N
XLogP1.91
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(oxan-4-ylsulfonyl)pentanenitrile?
The IUPAC name of 2,2-dimethyl-5-(oxan-4-ylsulfonyl)pentanenitrile (CID 65262888) is 2,2-dimethyl-5-(oxan-4-ylsulfonyl)pentanenitrile.
What is the SMILES notation for 2,2-dimethyl-5-(oxan-4-ylsulfonyl)pentanenitrile?
The canonical SMILES for 2,2-dimethyl-5-(oxan-4-ylsulfonyl)pentanenitrile is CC(C)(C#N)CCCS(=O)(=O)C1CCOCC1.
What is the InChIKey of 2,2-dimethyl-5-(oxan-4-ylsulfonyl)pentanenitrile?
The InChIKey is ZAOWHNVFJDXUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-12(2,10-13)6-3-9-17(14,15)11-4-7-16-8-5-11/h11H,3-9H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-(oxan-4-ylsulfonyl)pentanenitrile?
2,2-dimethyl-5-(oxan-4-ylsulfonyl)pentanenitrile has a molecular weight of 259.37 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(oxan-4-ylsulfonyl)pentanenitrile is sourced from PubChem (CID 65262888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).