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

C13H26N2O2S2 — CID 55246230

IUPAC2-methyl-6-(2-methylsulfonylethylsulfanyl)-2-(propylamino)hexanenitrile
SMILESCCCNC(C)(C#N)CCCCSCCS(C)(=O)=O
InChIInChI=1S/C13H26N2O2S2/c1-4-8-15-13(2,12-14)7-5-6-9-18-10-11-19(3,16)17/h15H,4-11H2,1-3H3
InChIKeyMZBQISJRUWVBSJ-UHFFFAOYSA-N
MW306.50 g/mol
LogP2.22
Rot. Bonds11

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

2-methyl-6-(2-methylsulfonylethylsulfanyl)-2-(propylamino)hexanenitrile (PubChem CID 55246230) has the molecular formula C13H26N2O2S2 and a molecular weight of 306.50 g/mol. Its IUPAC name is 2-methyl-6-(2-methylsulfonylethylsulfanyl)-2-(propylamino)hexanenitrile.

Molecular Properties

Compound Name2-methyl-6-(2-methylsulfonylethylsulfanyl)-2-(propylamino)hexanenitrile
PubChem CID55246230
Molecular FormulaC13H26N2O2S2
Molecular Weight306.50 g/mol
Exact Mass306.14
IUPAC Name2-methyl-6-(2-methylsulfonylethylsulfanyl)-2-(propylamino)hexanenitrile
SMILESCCCNC(C)(C#N)CCCCSCCS(C)(=O)=O
InChIInChI=1S/C13H26N2O2S2/c1-4-8-15-13(2,12-14)7-5-6-9-18-10-11-19(3,16)17/h15H,4-11H2,1-3H3
InChIKeyMZBQISJRUWVBSJ-UHFFFAOYSA-N
XLogP2.22
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.50
LogP ≤ 52.22
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-methyl-6-(2-methylsulfonylethylsulfanyl)-2-(propylamino)hexanenitrile?
The IUPAC name of 2-methyl-6-(2-methylsulfonylethylsulfanyl)-2-(propylamino)hexanenitrile (CID 55246230) is 2-methyl-6-(2-methylsulfonylethylsulfanyl)-2-(propylamino)hexanenitrile.
What is the SMILES notation for 2-methyl-6-(2-methylsulfonylethylsulfanyl)-2-(propylamino)hexanenitrile?
The canonical SMILES for 2-methyl-6-(2-methylsulfonylethylsulfanyl)-2-(propylamino)hexanenitrile is CCCNC(C)(C#N)CCCCSCCS(C)(=O)=O.
What is the InChIKey of 2-methyl-6-(2-methylsulfonylethylsulfanyl)-2-(propylamino)hexanenitrile?
The InChIKey is MZBQISJRUWVBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S2/c1-4-8-15-13(2,12-14)7-5-6-9-18-10-11-19(3,16)17/h15H,4-11H2,1-3H3.
What are the key properties of 2-methyl-6-(2-methylsulfonylethylsulfanyl)-2-(propylamino)hexanenitrile?
2-methyl-6-(2-methylsulfonylethylsulfanyl)-2-(propylamino)hexanenitrile has a molecular weight of 306.50 g/mol, XLogP of 2.22, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2-methylsulfonylethylsulfanyl)-2-(propylamino)hexanenitrile is sourced from PubChem (CID 55246230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).