6-(azetidin-3-ylmethylsulfinyl)-2,2-dimethylhexanenitrile

C12H22N2OS — CID 106714902

IUPAC6-(azetidin-3-ylmethylsulfinyl)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCS(=O)CC1CNC1
InChIInChI=1S/C12H22N2OS/c1-12(2,10-13)5-3-4-6-16(15)9-11-7-14-8-11/h11,14H,3-9H2,1-2H3
InChIKeyAKSAMHLDOMFNJS-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.67
Rot. Bonds7

About 6-(azetidin-3-ylmethylsulfinyl)-2,2-dimethylhexanenitrile

6-(azetidin-3-ylmethylsulfinyl)-2,2-dimethylhexanenitrile (PubChem CID 106714902) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 6-(azetidin-3-ylmethylsulfinyl)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(azetidin-3-ylmethylsulfinyl)-2,2-dimethylhexanenitrile
PubChem CID106714902
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name6-(azetidin-3-ylmethylsulfinyl)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCS(=O)CC1CNC1
InChIInChI=1S/C12H22N2OS/c1-12(2,10-13)5-3-4-6-16(15)9-11-7-14-8-11/h11,14H,3-9H2,1-2H3
InChIKeyAKSAMHLDOMFNJS-UHFFFAOYSA-N
XLogP1.67
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(2-aminoethylsulfinyl)-2,2-dimethylhexanenitrile
CID 106714842
3-(5-cyano-5-methylhexyl)sulfinylpropanoic acid
CID 106713642
1-(azetidin-3-ylmethylsulfinyl)-4,4-dimethylpentan-3-one
CID 118332981
2,2-dimethyl-5-(2-methylpropylsulfinyl)pentanenitrile
CID 65263089
2,2-dimethyl-5-methylsulfinylpentanenitrile
CID 65263343
4-butylsulfinyl-2,2-dimethylbutanenitrile
CID 65263242
5-(3-methoxypropylsulfinyl)-2,2-dimethylpentanenitrile
CID 65263137
3-(4-cyano-4-methylpentyl)sulfinylpropanoic acid
CID 65254714
3-(cyclohexylmethylsulfinylmethyl)azetidine
CID 81196611
3-(2-propoxyethylsulfinylmethyl)azetidine
CID 106460077
5-(cyclopentylmethylsulfinyl)pentanenitrile
CID 64698774
6-(2-cyclopropylethylamino)-2,2-dimethylhexanenitrile
CID 106709405

Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-3-ylmethylsulfinyl)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(azetidin-3-ylmethylsulfinyl)-2,2-dimethylhexanenitrile (CID 106714902) is 6-(azetidin-3-ylmethylsulfinyl)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(azetidin-3-ylmethylsulfinyl)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(azetidin-3-ylmethylsulfinyl)-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCS(=O)CC1CNC1.
What is the InChIKey of 6-(azetidin-3-ylmethylsulfinyl)-2,2-dimethylhexanenitrile?
The InChIKey is AKSAMHLDOMFNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-12(2,10-13)5-3-4-6-16(15)9-11-7-14-8-11/h11,14H,3-9H2,1-2H3.
What are the key properties of 6-(azetidin-3-ylmethylsulfinyl)-2,2-dimethylhexanenitrile?
6-(azetidin-3-ylmethylsulfinyl)-2,2-dimethylhexanenitrile has a molecular weight of 242.39 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-3-ylmethylsulfinyl)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106714902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).