3-(2-methylsulfanylethylamino)pentanenitrile

C8H16N2S — CID 63965560

IUPAC3-(2-methylsulfanylethylamino)pentanenitrile
SMILESCCC(CC#N)NCCSC
InChIInChI=1S/C8H16N2S/c1-3-8(4-5-9)10-6-7-11-2/h8,10H,3-4,6-7H2,1-2H3
InChIKeyYZVAFUSXOCLYAD-UHFFFAOYSA-N
MW172.30 g/mol
LogP1.63
Rot. Bonds6

About 3-(2-methylsulfanylethylamino)pentanenitrile

3-(2-methylsulfanylethylamino)pentanenitrile (PubChem CID 63965560) has the molecular formula C8H16N2S and a molecular weight of 172.30 g/mol. Its IUPAC name is 3-(2-methylsulfanylethylamino)pentanenitrile.

Molecular Properties

Compound Name3-(2-methylsulfanylethylamino)pentanenitrile
PubChem CID63965560
Molecular FormulaC8H16N2S
Molecular Weight172.30 g/mol
Exact Mass172.10
IUPAC Name3-(2-methylsulfanylethylamino)pentanenitrile
SMILESCCC(CC#N)NCCSC
InChIInChI=1S/C8H16N2S/c1-3-8(4-5-9)10-6-7-11-2/h8,10H,3-4,6-7H2,1-2H3
InChIKeyYZVAFUSXOCLYAD-UHFFFAOYSA-N
XLogP1.63
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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 3-(2-methylsulfanylethylamino)pentanenitrile?
The IUPAC name of 3-(2-methylsulfanylethylamino)pentanenitrile (CID 63965560) is 3-(2-methylsulfanylethylamino)pentanenitrile.
What is the SMILES notation for 3-(2-methylsulfanylethylamino)pentanenitrile?
The canonical SMILES for 3-(2-methylsulfanylethylamino)pentanenitrile is CCC(CC#N)NCCSC.
What is the InChIKey of 3-(2-methylsulfanylethylamino)pentanenitrile?
The InChIKey is YZVAFUSXOCLYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S/c1-3-8(4-5-9)10-6-7-11-2/h8,10H,3-4,6-7H2,1-2H3.
What are the key properties of 3-(2-methylsulfanylethylamino)pentanenitrile?
3-(2-methylsulfanylethylamino)pentanenitrile has a molecular weight of 172.30 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanylethylamino)pentanenitrile is sourced from PubChem (CID 63965560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).