3-(2-prop-2-enylsulfanylethylamino)propanenitrile

C8H14N2S — CID 106427867

IUPAC3-(2-prop-2-enylsulfanylethylamino)propanenitrile
SMILESC=CCSCCNCCC#N
InChIInChI=1S/C8H14N2S/c1-2-7-11-8-6-10-5-3-4-9/h2,10H,1,3,5-8H2
InChIKeyQOHPYXISZHDOMO-UHFFFAOYSA-N
MW170.28 g/mol
LogP1.41
Rot. Bonds7

About 3-(2-prop-2-enylsulfanylethylamino)propanenitrile

3-(2-prop-2-enylsulfanylethylamino)propanenitrile (PubChem CID 106427867) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 3-(2-prop-2-enylsulfanylethylamino)propanenitrile.

Molecular Properties

Compound Name3-(2-prop-2-enylsulfanylethylamino)propanenitrile
PubChem CID106427867
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name3-(2-prop-2-enylsulfanylethylamino)propanenitrile
SMILESC=CCSCCNCCC#N
InChIInChI=1S/C8H14N2S/c1-2-7-11-8-6-10-5-3-4-9/h2,10H,1,3,5-8H2
InChIKeyQOHPYXISZHDOMO-UHFFFAOYSA-N
XLogP1.41
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,3,3-Trifluoro-2-[(2-prop-2-enylsulfanylethylamino)methyl]propanenitrile
CID 106427991
4-Methylsulfanyl-2-(prop-2-enylamino)butanenitrile
CID 62353461
2-(2-Prop-2-enylsulfanylethylamino)butanenitrile
CID 104985981
N-(2-prop-2-enylsulfanylethyl)propan-1-amine
CID 106425331
N'-(2-prop-2-enylsulfanylethyl)propane-1,3-diamine
CID 106425385
5-(2-Prop-2-enylsulfanylethylamino)pentanenitrile
CID 106427449
2-Methyl-3-(2-prop-2-enylsulfanylethylamino)propanenitrile
CID 106427591
N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine
CID 106427661
2-(2-Prop-2-enylsulfanylethylamino)acetonitrile
CID 106427856
2-Prop-2-enylsulfanylethylcyanamide
CID 106427924
3-(2-Prop-2-enylsulfanylethylamino)pentanenitrile
CID 106428034
2-(2-Prop-2-enylsulfanylethylamino)propanenitrile
CID 106428124

Frequently Asked Questions

What is the IUPAC name of 3-(2-prop-2-enylsulfanylethylamino)propanenitrile?
The IUPAC name of 3-(2-prop-2-enylsulfanylethylamino)propanenitrile (CID 106427867) is 3-(2-prop-2-enylsulfanylethylamino)propanenitrile.
What is the SMILES notation for 3-(2-prop-2-enylsulfanylethylamino)propanenitrile?
The canonical SMILES for 3-(2-prop-2-enylsulfanylethylamino)propanenitrile is C=CCSCCNCCC#N.
What is the InChIKey of 3-(2-prop-2-enylsulfanylethylamino)propanenitrile?
The InChIKey is QOHPYXISZHDOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c1-2-7-11-8-6-10-5-3-4-9/h2,10H,1,3,5-8H2.
What are the key properties of 3-(2-prop-2-enylsulfanylethylamino)propanenitrile?
3-(2-prop-2-enylsulfanylethylamino)propanenitrile has a molecular weight of 170.28 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-prop-2-enylsulfanylethylamino)propanenitrile is sourced from PubChem (CID 106427867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).