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

C15H28N2S — CID 55177902

IUPAC6-cyclopentylsulfanyl-2-methyl-2-(propylamino)hexanenitrile
SMILESCCCNC(C)(C#N)CCCCSC1CCCC1
InChIInChI=1S/C15H28N2S/c1-3-11-17-15(2,13-16)10-6-7-12-18-14-8-4-5-9-14/h14,17H,3-12H2,1-2H3
InChIKeyJBNPVLRZOQMIIS-UHFFFAOYSA-N
MW268.47 g/mol
LogP4.11
Rot. Bonds9

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

6-cyclopentylsulfanyl-2-methyl-2-(propylamino)hexanenitrile (PubChem CID 55177902) has the molecular formula C15H28N2S and a molecular weight of 268.47 g/mol. Its IUPAC name is 6-cyclopentylsulfanyl-2-methyl-2-(propylamino)hexanenitrile.

Molecular Properties

Compound Name6-cyclopentylsulfanyl-2-methyl-2-(propylamino)hexanenitrile
PubChem CID55177902
Molecular FormulaC15H28N2S
Molecular Weight268.47 g/mol
Exact Mass268.20
IUPAC Name6-cyclopentylsulfanyl-2-methyl-2-(propylamino)hexanenitrile
SMILESCCCNC(C)(C#N)CCCCSC1CCCC1
InChIInChI=1S/C15H28N2S/c1-3-11-17-15(2,13-16)10-6-7-12-18-14-8-4-5-9-14/h14,17H,3-12H2,1-2H3
InChIKeyJBNPVLRZOQMIIS-UHFFFAOYSA-N
XLogP4.11
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.47
LogP ≤ 54.11
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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Frequently Asked Questions

What is the IUPAC name of 6-cyclopentylsulfanyl-2-methyl-2-(propylamino)hexanenitrile?
The IUPAC name of 6-cyclopentylsulfanyl-2-methyl-2-(propylamino)hexanenitrile (CID 55177902) is 6-cyclopentylsulfanyl-2-methyl-2-(propylamino)hexanenitrile.
What is the SMILES notation for 6-cyclopentylsulfanyl-2-methyl-2-(propylamino)hexanenitrile?
The canonical SMILES for 6-cyclopentylsulfanyl-2-methyl-2-(propylamino)hexanenitrile is CCCNC(C)(C#N)CCCCSC1CCCC1.
What is the InChIKey of 6-cyclopentylsulfanyl-2-methyl-2-(propylamino)hexanenitrile?
The InChIKey is JBNPVLRZOQMIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2S/c1-3-11-17-15(2,13-16)10-6-7-12-18-14-8-4-5-9-14/h14,17H,3-12H2,1-2H3.
What are the key properties of 6-cyclopentylsulfanyl-2-methyl-2-(propylamino)hexanenitrile?
6-cyclopentylsulfanyl-2-methyl-2-(propylamino)hexanenitrile has a molecular weight of 268.47 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentylsulfanyl-2-methyl-2-(propylamino)hexanenitrile is sourced from PubChem (CID 55177902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).