4-(2,2-dimethylthiomorpholin-4-yl)-2,2-dimethylbutanenitrile

C12H22N2S — CID 115773091

IUPAC4-(2,2-dimethylthiomorpholin-4-yl)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCN1CCSC(C)(C)C1
InChIInChI=1S/C12H22N2S/c1-11(2,9-13)5-6-14-7-8-15-12(3,4)10-14/h5-8,10H2,1-4H3
InChIKeyGRWWYDHYSJNVGN-UHFFFAOYSA-N
MW226.39 g/mol
LogP2.75
Rot. Bonds3

About 4-(2,2-dimethylthiomorpholin-4-yl)-2,2-dimethylbutanenitrile

4-(2,2-dimethylthiomorpholin-4-yl)-2,2-dimethylbutanenitrile (PubChem CID 115773091) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 4-(2,2-dimethylthiomorpholin-4-yl)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(2,2-dimethylthiomorpholin-4-yl)-2,2-dimethylbutanenitrile
PubChem CID115773091
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name4-(2,2-dimethylthiomorpholin-4-yl)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCN1CCSC(C)(C)C1
InChIInChI=1S/C12H22N2S/c1-11(2,9-13)5-6-14-7-8-15-12(3,4)10-14/h5-8,10H2,1-4H3
InChIKeyGRWWYDHYSJNVGN-UHFFFAOYSA-N
XLogP2.75
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylthiomorpholin-4-yl)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(2,2-dimethylthiomorpholin-4-yl)-2,2-dimethylbutanenitrile (CID 115773091) is 4-(2,2-dimethylthiomorpholin-4-yl)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(2,2-dimethylthiomorpholin-4-yl)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(2,2-dimethylthiomorpholin-4-yl)-2,2-dimethylbutanenitrile is CC(C)(C#N)CCN1CCSC(C)(C)C1.
What is the InChIKey of 4-(2,2-dimethylthiomorpholin-4-yl)-2,2-dimethylbutanenitrile?
The InChIKey is GRWWYDHYSJNVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-11(2,9-13)5-6-14-7-8-15-12(3,4)10-14/h5-8,10H2,1-4H3.
What are the key properties of 4-(2,2-dimethylthiomorpholin-4-yl)-2,2-dimethylbutanenitrile?
4-(2,2-dimethylthiomorpholin-4-yl)-2,2-dimethylbutanenitrile has a molecular weight of 226.39 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylthiomorpholin-4-yl)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 115773091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).