5-(2-methylsulfanylethylamino)pentanenitrile

C8H16N2S — CID 60695440

IUPAC5-(2-methylsulfanylethylamino)pentanenitrile
SMILESCSCCNCCCCC#N
InChIInChI=1S/C8H16N2S/c1-11-8-7-10-6-4-2-3-5-9/h10H,2-4,6-8H2,1H3
InChIKeyGCNADGXYPGLIBJ-UHFFFAOYSA-N
MW172.30 g/mol
LogP1.63
Rot. Bonds7

About 5-(2-methylsulfanylethylamino)pentanenitrile

5-(2-methylsulfanylethylamino)pentanenitrile (PubChem CID 60695440) has the molecular formula C8H16N2S and a molecular weight of 172.30 g/mol. Its IUPAC name is 5-(2-methylsulfanylethylamino)pentanenitrile.

Molecular Properties

Compound Name5-(2-methylsulfanylethylamino)pentanenitrile
PubChem CID60695440
Molecular FormulaC8H16N2S
Molecular Weight172.30 g/mol
Exact Mass172.10
IUPAC Name5-(2-methylsulfanylethylamino)pentanenitrile
SMILESCSCCNCCCCC#N
InChIInChI=1S/C8H16N2S/c1-11-8-7-10-6-4-2-3-5-9/h10H,2-4,6-8H2,1H3
InChIKeyGCNADGXYPGLIBJ-UHFFFAOYSA-N
XLogP1.63
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.30
LogP ≤ 51.63
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-(2-methylsulfanylethylamino)pentanenitrile?
The IUPAC name of 5-(2-methylsulfanylethylamino)pentanenitrile (CID 60695440) is 5-(2-methylsulfanylethylamino)pentanenitrile.
What is the SMILES notation for 5-(2-methylsulfanylethylamino)pentanenitrile?
The canonical SMILES for 5-(2-methylsulfanylethylamino)pentanenitrile is CSCCNCCCCC#N.
What is the InChIKey of 5-(2-methylsulfanylethylamino)pentanenitrile?
The InChIKey is GCNADGXYPGLIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S/c1-11-8-7-10-6-4-2-3-5-9/h10H,2-4,6-8H2,1H3.
What are the key properties of 5-(2-methylsulfanylethylamino)pentanenitrile?
5-(2-methylsulfanylethylamino)pentanenitrile has a molecular weight of 172.30 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylsulfanylethylamino)pentanenitrile is sourced from PubChem (CID 60695440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).