6-[2-(dimethylamino)ethylsulfanyl]-2,2-dimethylhexanenitrile

C12H24N2S — CID 106712664

IUPAC6-[2-(dimethylamino)ethylsulfanyl]-2,2-dimethylhexanenitrile
SMILESCN(C)CCSCCCCC(C)(C)C#N
InChIInChI=1S/C12H24N2S/c1-12(2,11-13)7-5-6-9-15-10-8-14(3)4/h5-10H2,1-4H3
InChIKeyHCKLVYYFUJIOTR-UHFFFAOYSA-N
MW228.40 g/mol
LogP3.00
Rot. Bonds8

About 6-[2-(dimethylamino)ethylsulfanyl]-2,2-dimethylhexanenitrile

6-[2-(dimethylamino)ethylsulfanyl]-2,2-dimethylhexanenitrile (PubChem CID 106712664) has the molecular formula C12H24N2S and a molecular weight of 228.40 g/mol. Its IUPAC name is 6-[2-(dimethylamino)ethylsulfanyl]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[2-(dimethylamino)ethylsulfanyl]-2,2-dimethylhexanenitrile
PubChem CID106712664
Molecular FormulaC12H24N2S
Molecular Weight228.40 g/mol
Exact Mass228.17
IUPAC Name6-[2-(dimethylamino)ethylsulfanyl]-2,2-dimethylhexanenitrile
SMILESCN(C)CCSCCCCC(C)(C)C#N
InChIInChI=1S/C12H24N2S/c1-12(2,11-13)7-5-6-9-15-10-8-14(3)4/h5-10H2,1-4H3
InChIKeyHCKLVYYFUJIOTR-UHFFFAOYSA-N
XLogP3.00
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(3-hydroxypropylsulfanyl)-2,2-dimethylhexanenitrile
CID 106712657
6-[2-(dimethylamino)ethyl-methylamino]-2,2-dimethylhexanenitrile
CID 106710028
6-(2-aminopropylsulfanyl)-2,2-dimethylhexanenitrile
CID 106712545
6-[2,2-dimethylpropyl(methyl)amino]-2,2-dimethylhexanenitrile
CID 106709964
5-(3-aminobutylsulfanyl)-2,2-dimethylpentanenitrile
CID 66233474
2,2-dimethyl-5-(2-methylsulfonylethylsulfanyl)pentanenitrile
CID 65257823
2,2-dimethyl-6-(3-methylbutan-2-ylsulfanyl)hexanenitrile
CID 106832432
2,2-dimethyl-6-[methyl(pentan-3-yl)amino]hexanenitrile
CID 106709842
2,2-dimethyl-6-[methyl(2,2,2-trifluoroethyl)amino]hexanenitrile
CID 106709854
4-[3-(dimethylamino)propyl-ethylamino]-2,2-dimethylbutanenitrile
CID 102993281
2,2-dimethyl-5-(2-methylbutylsulfanyl)pentanenitrile
CID 103749732
6-(1-hydroxypropan-2-ylsulfanyl)-2,2-dimethylhexanenitrile
CID 106712669

Frequently Asked Questions

What is the IUPAC name of 6-[2-(dimethylamino)ethylsulfanyl]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[2-(dimethylamino)ethylsulfanyl]-2,2-dimethylhexanenitrile (CID 106712664) is 6-[2-(dimethylamino)ethylsulfanyl]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[2-(dimethylamino)ethylsulfanyl]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[2-(dimethylamino)ethylsulfanyl]-2,2-dimethylhexanenitrile is CN(C)CCSCCCCC(C)(C)C#N.
What is the InChIKey of 6-[2-(dimethylamino)ethylsulfanyl]-2,2-dimethylhexanenitrile?
The InChIKey is HCKLVYYFUJIOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S/c1-12(2,11-13)7-5-6-9-15-10-8-14(3)4/h5-10H2,1-4H3.
What are the key properties of 6-[2-(dimethylamino)ethylsulfanyl]-2,2-dimethylhexanenitrile?
6-[2-(dimethylamino)ethylsulfanyl]-2,2-dimethylhexanenitrile has a molecular weight of 228.40 g/mol, XLogP of 3.00, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(dimethylamino)ethylsulfanyl]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106712664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).