2-(cyclopropylamino)-2-methyl-6-(2-methylsulfonylethylsulfanyl)hexanenitrile

C13H24N2O2S2 — CID 55246423

IUPAC2-(cyclopropylamino)-2-methyl-6-(2-methylsulfonylethylsulfanyl)hexanenitrile
SMILESCC(C#N)(CCCCSCCS(C)(=O)=O)NC1CC1
InChIInChI=1S/C13H24N2O2S2/c1-13(11-14,15-12-5-6-12)7-3-4-8-18-9-10-19(2,16)17/h12,15H,3-10H2,1-2H3
InChIKeyYMQYFVXTZFGVSC-UHFFFAOYSA-N
MW304.48 g/mol
LogP1.97
Rot. Bonds10

About 2-(cyclopropylamino)-2-methyl-6-(2-methylsulfonylethylsulfanyl)hexanenitrile

2-(cyclopropylamino)-2-methyl-6-(2-methylsulfonylethylsulfanyl)hexanenitrile (PubChem CID 55246423) has the molecular formula C13H24N2O2S2 and a molecular weight of 304.48 g/mol. Its IUPAC name is 2-(cyclopropylamino)-2-methyl-6-(2-methylsulfonylethylsulfanyl)hexanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-2-methyl-6-(2-methylsulfonylethylsulfanyl)hexanenitrile
PubChem CID55246423
Molecular FormulaC13H24N2O2S2
Molecular Weight304.48 g/mol
Exact Mass304.13
IUPAC Name2-(cyclopropylamino)-2-methyl-6-(2-methylsulfonylethylsulfanyl)hexanenitrile
SMILESCC(C#N)(CCCCSCCS(C)(=O)=O)NC1CC1
InChIInChI=1S/C13H24N2O2S2/c1-13(11-14,15-12-5-6-12)7-3-4-8-18-9-10-19(2,16)17/h12,15H,3-10H2,1-2H3
InChIKeyYMQYFVXTZFGVSC-UHFFFAOYSA-N
XLogP1.97
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-2-methyl-6-(2-methylsulfonylethylsulfanyl)hexanenitrile?
The IUPAC name of 2-(cyclopropylamino)-2-methyl-6-(2-methylsulfonylethylsulfanyl)hexanenitrile (CID 55246423) is 2-(cyclopropylamino)-2-methyl-6-(2-methylsulfonylethylsulfanyl)hexanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-2-methyl-6-(2-methylsulfonylethylsulfanyl)hexanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-2-methyl-6-(2-methylsulfonylethylsulfanyl)hexanenitrile is CC(C#N)(CCCCSCCS(C)(=O)=O)NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-2-methyl-6-(2-methylsulfonylethylsulfanyl)hexanenitrile?
The InChIKey is YMQYFVXTZFGVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S2/c1-13(11-14,15-12-5-6-12)7-3-4-8-18-9-10-19(2,16)17/h12,15H,3-10H2,1-2H3.
What are the key properties of 2-(cyclopropylamino)-2-methyl-6-(2-methylsulfonylethylsulfanyl)hexanenitrile?
2-(cyclopropylamino)-2-methyl-6-(2-methylsulfonylethylsulfanyl)hexanenitrile has a molecular weight of 304.48 g/mol, XLogP of 1.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-2-methyl-6-(2-methylsulfonylethylsulfanyl)hexanenitrile is sourced from PubChem (CID 55246423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).