2-methyl-2-(methylamino)-6-pentylsulfanylhexanenitrile

C13H26N2S — CID 107754927

IUPAC2-methyl-2-(methylamino)-6-pentylsulfanylhexanenitrile
SMILESCCCCCSCCCCC(C)(C#N)NC
InChIInChI=1S/C13H26N2S/c1-4-5-7-10-16-11-8-6-9-13(2,12-14)15-3/h15H,4-11H2,1-3H3
InChIKeyUKIUUDLITWBDPO-UHFFFAOYSA-N
MW242.43 g/mol
LogP3.58
Rot. Bonds10

About 2-methyl-2-(methylamino)-6-pentylsulfanylhexanenitrile

2-methyl-2-(methylamino)-6-pentylsulfanylhexanenitrile (PubChem CID 107754927) has the molecular formula C13H26N2S and a molecular weight of 242.43 g/mol. Its IUPAC name is 2-methyl-2-(methylamino)-6-pentylsulfanylhexanenitrile.

Molecular Properties

Compound Name2-methyl-2-(methylamino)-6-pentylsulfanylhexanenitrile
PubChem CID107754927
Molecular FormulaC13H26N2S
Molecular Weight242.43 g/mol
Exact Mass242.18
IUPAC Name2-methyl-2-(methylamino)-6-pentylsulfanylhexanenitrile
SMILESCCCCCSCCCCC(C)(C#N)NC
InChIInChI=1S/C13H26N2S/c1-4-5-7-10-16-11-8-6-9-13(2,12-14)15-3/h15H,4-11H2,1-3H3
InChIKeyUKIUUDLITWBDPO-UHFFFAOYSA-N
XLogP3.58
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 53.58
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-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)hexanenitrile
CID 63120138
2-ethyl-2-(methylamino)-5-pentylsulfanylpentanenitrile
CID 107754893
6-(3-hydroxypropylsulfanyl)-2-methyl-2-(propylamino)hexanenitrile
CID 66128529
5-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile
CID 66103636
2-methyl-6-(2-methylsulfonylethylsulfanyl)-2-(propylamino)hexanenitrile
CID 55246230
2-methyl-2-(methylamino)-6-[methyl(2-methylbutan-2-yl)amino]hexanenitrile
CID 63966463
dodecane-5,5,6,6-tetracarbonitrile
CID 88846112
6-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)hexanenitrile
CID 62647233
1-hexylsulfanyloctadecane
CID 21424485
1-octadecylsulfanyloctacosane
CID 87077538
1-tetracosylsulfanyltetracosane
CID 14647813
1-hexylsulfanyloctane
CID 15742910

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(methylamino)-6-pentylsulfanylhexanenitrile?
The IUPAC name of 2-methyl-2-(methylamino)-6-pentylsulfanylhexanenitrile (CID 107754927) is 2-methyl-2-(methylamino)-6-pentylsulfanylhexanenitrile.
What is the SMILES notation for 2-methyl-2-(methylamino)-6-pentylsulfanylhexanenitrile?
The canonical SMILES for 2-methyl-2-(methylamino)-6-pentylsulfanylhexanenitrile is CCCCCSCCCCC(C)(C#N)NC.
What is the InChIKey of 2-methyl-2-(methylamino)-6-pentylsulfanylhexanenitrile?
The InChIKey is UKIUUDLITWBDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2S/c1-4-5-7-10-16-11-8-6-9-13(2,12-14)15-3/h15H,4-11H2,1-3H3.
What are the key properties of 2-methyl-2-(methylamino)-6-pentylsulfanylhexanenitrile?
2-methyl-2-(methylamino)-6-pentylsulfanylhexanenitrile has a molecular weight of 242.43 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(methylamino)-6-pentylsulfanylhexanenitrile is sourced from PubChem (CID 107754927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).