6-(1-ethylsulfanylpropan-2-ylamino)-2,2-dimethylhexanenitrile

C13H26N2S — CID 106709639

IUPAC6-(1-ethylsulfanylpropan-2-ylamino)-2,2-dimethylhexanenitrile
SMILESCCSCC(C)NCCCCC(C)(C)C#N
InChIInChI=1S/C13H26N2S/c1-5-16-10-12(2)15-9-7-6-8-13(3,4)11-14/h12,15H,5-10H2,1-4H3
InChIKeyVUENYGGQDSGGKM-UHFFFAOYSA-N
MW242.43 g/mol
LogP3.44
Rot. Bonds9

About 6-(1-ethylsulfanylpropan-2-ylamino)-2,2-dimethylhexanenitrile

6-(1-ethylsulfanylpropan-2-ylamino)-2,2-dimethylhexanenitrile (PubChem CID 106709639) has the molecular formula C13H26N2S and a molecular weight of 242.43 g/mol. Its IUPAC name is 6-(1-ethylsulfanylpropan-2-ylamino)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(1-ethylsulfanylpropan-2-ylamino)-2,2-dimethylhexanenitrile
PubChem CID106709639
Molecular FormulaC13H26N2S
Molecular Weight242.43 g/mol
Exact Mass242.18
IUPAC Name6-(1-ethylsulfanylpropan-2-ylamino)-2,2-dimethylhexanenitrile
SMILESCCSCC(C)NCCCCC(C)(C)C#N
InChIInChI=1S/C13H26N2S/c1-5-16-10-12(2)15-9-7-6-8-13(3,4)11-14/h12,15H,5-10H2,1-4H3
InChIKeyVUENYGGQDSGGKM-UHFFFAOYSA-N
XLogP3.44
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 53.44
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-(hexan-2-ylamino)-2,2-dimethylhexanenitrile
CID 106709258
2,2-dimethyl-6-(5-methylhexan-2-ylamino)hexanenitrile
CID 106709341
6-(4-hydroxypentan-2-ylamino)-2,2-dimethylhexanenitrile
CID 106709557
2,2-dimethyl-6-(3-methylpentan-2-ylamino)hexanenitrile
CID 106709171
2,2-dimethyl-5-(octan-2-ylamino)pentanenitrile
CID 65254309
6-[[(1S)-1-cyclopentylethyl]amino]-2,2-dimethylhexanenitrile
CID 106709498
6-(3-ethylpentan-3-ylamino)-2,2-dimethylhexanenitrile
CID 106709382
2,2-dimethyl-6-(1-pyridin-4-ylethylamino)hexanenitrile
CID 106709081
6-(2-ethylbutylamino)-2,2-dimethylhexanenitrile
CID 106709649
2,2-dimethyl-5-(2-methylbutylsulfanyl)pentanenitrile
CID 103749732
6-(2-aminopropylsulfanyl)-2,2-dimethylhexanenitrile
CID 106712545
6-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile
CID 106709482

Frequently Asked Questions

What is the IUPAC name of 6-(1-ethylsulfanylpropan-2-ylamino)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(1-ethylsulfanylpropan-2-ylamino)-2,2-dimethylhexanenitrile (CID 106709639) is 6-(1-ethylsulfanylpropan-2-ylamino)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(1-ethylsulfanylpropan-2-ylamino)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(1-ethylsulfanylpropan-2-ylamino)-2,2-dimethylhexanenitrile is CCSCC(C)NCCCCC(C)(C)C#N.
What is the InChIKey of 6-(1-ethylsulfanylpropan-2-ylamino)-2,2-dimethylhexanenitrile?
The InChIKey is VUENYGGQDSGGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2S/c1-5-16-10-12(2)15-9-7-6-8-13(3,4)11-14/h12,15H,5-10H2,1-4H3.
What are the key properties of 6-(1-ethylsulfanylpropan-2-ylamino)-2,2-dimethylhexanenitrile?
6-(1-ethylsulfanylpropan-2-ylamino)-2,2-dimethylhexanenitrile has a molecular weight of 242.43 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-ethylsulfanylpropan-2-ylamino)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106709639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).