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

C12H21NO2S — CID 65263397

IUPAC2,2-dimethyl-5-(oxan-4-ylsulfinyl)pentanenitrile
SMILESCC(C)(C#N)CCCS(=O)C1CCOCC1
InChIInChI=1S/C12H21NO2S/c1-12(2,10-13)6-3-9-16(14)11-4-7-15-8-5-11/h11H,3-9H2,1-2H3
InChIKeyDGGFXJSIWGZISM-UHFFFAOYSA-N
MW243.37 g/mol
LogP2.24
Rot. Bonds5

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

2,2-dimethyl-5-(oxan-4-ylsulfinyl)pentanenitrile (PubChem CID 65263397) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is 2,2-dimethyl-5-(oxan-4-ylsulfinyl)pentanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-(oxan-4-ylsulfinyl)pentanenitrile
PubChem CID65263397
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name2,2-dimethyl-5-(oxan-4-ylsulfinyl)pentanenitrile
SMILESCC(C)(C#N)CCCS(=O)C1CCOCC1
InChIInChI=1S/C12H21NO2S/c1-12(2,10-13)6-3-9-16(14)11-4-7-15-8-5-11/h11H,3-9H2,1-2H3
InChIKeyDGGFXJSIWGZISM-UHFFFAOYSA-N
XLogP2.24
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(oxan-4-ylsulfinyl)pentanenitrile?
The IUPAC name of 2,2-dimethyl-5-(oxan-4-ylsulfinyl)pentanenitrile (CID 65263397) is 2,2-dimethyl-5-(oxan-4-ylsulfinyl)pentanenitrile.
What is the SMILES notation for 2,2-dimethyl-5-(oxan-4-ylsulfinyl)pentanenitrile?
The canonical SMILES for 2,2-dimethyl-5-(oxan-4-ylsulfinyl)pentanenitrile is CC(C)(C#N)CCCS(=O)C1CCOCC1.
What is the InChIKey of 2,2-dimethyl-5-(oxan-4-ylsulfinyl)pentanenitrile?
The InChIKey is DGGFXJSIWGZISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-12(2,10-13)6-3-9-16(14)11-4-7-15-8-5-11/h11H,3-9H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-(oxan-4-ylsulfinyl)pentanenitrile?
2,2-dimethyl-5-(oxan-4-ylsulfinyl)pentanenitrile has a molecular weight of 243.37 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(oxan-4-ylsulfinyl)pentanenitrile is sourced from PubChem (CID 65263397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).