2-[2-ethylsulfanylethyl(methyl)amino]propanenitrile

C8H16N2S — CID 115773216

IUPAC2-[2-ethylsulfanylethyl(methyl)amino]propanenitrile
SMILESCCSCCN(C)C(C)C#N
InChIInChI=1S/C8H16N2S/c1-4-11-6-5-10(3)8(2)7-9/h8H,4-6H2,1-3H3
InChIKeyYWBLEQZDLBBADA-UHFFFAOYSA-N
MW172.30 g/mol
LogP1.58
Rot. Bonds5

About 2-[2-ethylsulfanylethyl(methyl)amino]propanenitrile

2-[2-ethylsulfanylethyl(methyl)amino]propanenitrile (PubChem CID 115773216) has the molecular formula C8H16N2S and a molecular weight of 172.30 g/mol. Its IUPAC name is 2-[2-ethylsulfanylethyl(methyl)amino]propanenitrile.

Molecular Properties

Compound Name2-[2-ethylsulfanylethyl(methyl)amino]propanenitrile
PubChem CID115773216
Molecular FormulaC8H16N2S
Molecular Weight172.30 g/mol
Exact Mass172.10
IUPAC Name2-[2-ethylsulfanylethyl(methyl)amino]propanenitrile
SMILESCCSCCN(C)C(C)C#N
InChIInChI=1S/C8H16N2S/c1-4-11-6-5-10(3)8(2)7-9/h8H,4-6H2,1-3H3
InChIKeyYWBLEQZDLBBADA-UHFFFAOYSA-N
XLogP1.58
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.30
LogP ≤ 51.58
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 2-[2-ethylsulfanylethyl(methyl)amino]propanenitrile?
The IUPAC name of 2-[2-ethylsulfanylethyl(methyl)amino]propanenitrile (CID 115773216) is 2-[2-ethylsulfanylethyl(methyl)amino]propanenitrile.
What is the SMILES notation for 2-[2-ethylsulfanylethyl(methyl)amino]propanenitrile?
The canonical SMILES for 2-[2-ethylsulfanylethyl(methyl)amino]propanenitrile is CCSCCN(C)C(C)C#N.
What is the InChIKey of 2-[2-ethylsulfanylethyl(methyl)amino]propanenitrile?
The InChIKey is YWBLEQZDLBBADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S/c1-4-11-6-5-10(3)8(2)7-9/h8H,4-6H2,1-3H3.
What are the key properties of 2-[2-ethylsulfanylethyl(methyl)amino]propanenitrile?
2-[2-ethylsulfanylethyl(methyl)amino]propanenitrile has a molecular weight of 172.30 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethylsulfanylethyl(methyl)amino]propanenitrile is sourced from PubChem (CID 115773216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).