5-cyclopentylsulfanyl-2-methyl-2-(propylamino)pentanenitrile

C14H26N2S — CID 55177710

IUPAC5-cyclopentylsulfanyl-2-methyl-2-(propylamino)pentanenitrile
SMILESCCCNC(C)(C#N)CCCSC1CCCC1
InChIInChI=1S/C14H26N2S/c1-3-10-16-14(2,12-15)9-6-11-17-13-7-4-5-8-13/h13,16H,3-11H2,1-2H3
InChIKeyXUPRZCBSUNBYTM-UHFFFAOYSA-N
MW254.44 g/mol
LogP3.72
Rot. Bonds8

About 5-cyclopentylsulfanyl-2-methyl-2-(propylamino)pentanenitrile

5-cyclopentylsulfanyl-2-methyl-2-(propylamino)pentanenitrile (PubChem CID 55177710) has the molecular formula C14H26N2S and a molecular weight of 254.44 g/mol. Its IUPAC name is 5-cyclopentylsulfanyl-2-methyl-2-(propylamino)pentanenitrile.

Molecular Properties

Compound Name5-cyclopentylsulfanyl-2-methyl-2-(propylamino)pentanenitrile
PubChem CID55177710
Molecular FormulaC14H26N2S
Molecular Weight254.44 g/mol
Exact Mass254.18
IUPAC Name5-cyclopentylsulfanyl-2-methyl-2-(propylamino)pentanenitrile
SMILESCCCNC(C)(C#N)CCCSC1CCCC1
InChIInChI=1S/C14H26N2S/c1-3-10-16-14(2,12-15)9-6-11-17-13-7-4-5-8-13/h13,16H,3-11H2,1-2H3
InChIKeyXUPRZCBSUNBYTM-UHFFFAOYSA-N
XLogP3.72
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 53.72
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 5-cyclopentylsulfanyl-2-methyl-2-(propylamino)pentanenitrile?
The IUPAC name of 5-cyclopentylsulfanyl-2-methyl-2-(propylamino)pentanenitrile (CID 55177710) is 5-cyclopentylsulfanyl-2-methyl-2-(propylamino)pentanenitrile.
What is the SMILES notation for 5-cyclopentylsulfanyl-2-methyl-2-(propylamino)pentanenitrile?
The canonical SMILES for 5-cyclopentylsulfanyl-2-methyl-2-(propylamino)pentanenitrile is CCCNC(C)(C#N)CCCSC1CCCC1.
What is the InChIKey of 5-cyclopentylsulfanyl-2-methyl-2-(propylamino)pentanenitrile?
The InChIKey is XUPRZCBSUNBYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2S/c1-3-10-16-14(2,12-15)9-6-11-17-13-7-4-5-8-13/h13,16H,3-11H2,1-2H3.
What are the key properties of 5-cyclopentylsulfanyl-2-methyl-2-(propylamino)pentanenitrile?
5-cyclopentylsulfanyl-2-methyl-2-(propylamino)pentanenitrile has a molecular weight of 254.44 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentylsulfanyl-2-methyl-2-(propylamino)pentanenitrile is sourced from PubChem (CID 55177710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).