5-[methyl(2-methylsulfanylethyl)amino]pentanenitrile

C9H18N2S — CID 112700424

IUPAC5-[methyl(2-methylsulfanylethyl)amino]pentanenitrile
SMILESCSCCN(C)CCCCC#N
InChIInChI=1S/C9H18N2S/c1-11(8-9-12-2)7-5-3-4-6-10/h3-5,7-9H2,1-2H3
InChIKeyZEAYLKBBVHNLHW-UHFFFAOYSA-N
MW186.32 g/mol
LogP1.98
Rot. Bonds7

About 5-[methyl(2-methylsulfanylethyl)amino]pentanenitrile

5-[methyl(2-methylsulfanylethyl)amino]pentanenitrile (PubChem CID 112700424) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 5-[methyl(2-methylsulfanylethyl)amino]pentanenitrile.

Molecular Properties

Compound Name5-[methyl(2-methylsulfanylethyl)amino]pentanenitrile
PubChem CID112700424
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name5-[methyl(2-methylsulfanylethyl)amino]pentanenitrile
SMILESCSCCN(C)CCCCC#N
InChIInChI=1S/C9H18N2S/c1-11(8-9-12-2)7-5-3-4-6-10/h3-5,7-9H2,1-2H3
InChIKeyZEAYLKBBVHNLHW-UHFFFAOYSA-N
XLogP1.98
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 51.98
H-Bond Donors ≤ 50
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-[methyl(2-methylsulfanylethyl)amino]pentanenitrile?
The IUPAC name of 5-[methyl(2-methylsulfanylethyl)amino]pentanenitrile (CID 112700424) is 5-[methyl(2-methylsulfanylethyl)amino]pentanenitrile.
What is the SMILES notation for 5-[methyl(2-methylsulfanylethyl)amino]pentanenitrile?
The canonical SMILES for 5-[methyl(2-methylsulfanylethyl)amino]pentanenitrile is CSCCN(C)CCCCC#N.
What is the InChIKey of 5-[methyl(2-methylsulfanylethyl)amino]pentanenitrile?
The InChIKey is ZEAYLKBBVHNLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-11(8-9-12-2)7-5-3-4-6-10/h3-5,7-9H2,1-2H3.
What are the key properties of 5-[methyl(2-methylsulfanylethyl)amino]pentanenitrile?
5-[methyl(2-methylsulfanylethyl)amino]pentanenitrile has a molecular weight of 186.32 g/mol, XLogP of 1.98, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl(2-methylsulfanylethyl)amino]pentanenitrile is sourced from PubChem (CID 112700424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).