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

C8H14N2S — CID 106428124

IUPAC2-(2-prop-2-enylsulfanylethylamino)propanenitrile
SMILESC=CCSCCNC(C)C#N
InChIInChI=1S/C8H14N2S/c1-3-5-11-6-4-10-8(2)7-9/h3,8,10H,1,4-6H2,2H3
InChIKeyHIFGHVCBGVMFTK-UHFFFAOYSA-N
MW170.28 g/mol
LogP1.41
Rot. Bonds6

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

2-(2-prop-2-enylsulfanylethylamino)propanenitrile (PubChem CID 106428124) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 2-(2-prop-2-enylsulfanylethylamino)propanenitrile.

Molecular Properties

Compound Name2-(2-prop-2-enylsulfanylethylamino)propanenitrile
PubChem CID106428124
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name2-(2-prop-2-enylsulfanylethylamino)propanenitrile
SMILESC=CCSCCNC(C)C#N
InChIInChI=1S/C8H14N2S/c1-3-5-11-6-4-10-8(2)7-9/h3,8,10H,1,4-6H2,2H3
InChIKeyHIFGHVCBGVMFTK-UHFFFAOYSA-N
XLogP1.41
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

4-Methylsulfanyl-2-(prop-2-enylamino)butanenitrile
CID 62353461
N-(2-prop-2-enylsulfanylethyl)butan-2-amine
CID 103901328
N-(2-prop-2-enylsulfanylethyl)propan-2-amine
CID 103921816
2-(2-Prop-2-enylsulfanylethylamino)butanenitrile
CID 104985981
2-N-(2-prop-2-enylsulfanylethyl)propane-1,2-diamine
CID 106425794
2-Methyl-3-(2-prop-2-enylsulfanylethylamino)propanenitrile
CID 106427591
2-(2-Prop-2-enylsulfanylethylamino)acetonitrile
CID 106427856
3-(2-Prop-2-enylsulfanylethylamino)propanenitrile
CID 106427867
3-(2-Prop-2-enylsulfanylethylamino)pentanenitrile
CID 106428034
4-(2-Prop-2-enylsulfanylethylamino)butanenitrile
CID 106428181
4-Ethylsulfanyl-2-(prop-2-enylamino)butanenitrile
CID 116504311

Frequently Asked Questions

What is the IUPAC name of 2-(2-prop-2-enylsulfanylethylamino)propanenitrile?
The IUPAC name of 2-(2-prop-2-enylsulfanylethylamino)propanenitrile (CID 106428124) is 2-(2-prop-2-enylsulfanylethylamino)propanenitrile.
What is the SMILES notation for 2-(2-prop-2-enylsulfanylethylamino)propanenitrile?
The canonical SMILES for 2-(2-prop-2-enylsulfanylethylamino)propanenitrile is C=CCSCCNC(C)C#N.
What is the InChIKey of 2-(2-prop-2-enylsulfanylethylamino)propanenitrile?
The InChIKey is HIFGHVCBGVMFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c1-3-5-11-6-4-10-8(2)7-9/h3,8,10H,1,4-6H2,2H3.
What are the key properties of 2-(2-prop-2-enylsulfanylethylamino)propanenitrile?
2-(2-prop-2-enylsulfanylethylamino)propanenitrile has a molecular weight of 170.28 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-prop-2-enylsulfanylethylamino)propanenitrile is sourced from PubChem (CID 106428124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).