4-(2-prop-2-enylsulfanylethylamino)butanenitrile

C9H16N2S — CID 106428181

IUPAC4-(2-prop-2-enylsulfanylethylamino)butanenitrile
SMILESC=CCSCCNCCCC#N
InChIInChI=1S/C9H16N2S/c1-2-8-12-9-7-11-6-4-3-5-10/h2,11H,1,3-4,6-9H2
InChIKeyBYFVGUFRWZJEEC-UHFFFAOYSA-N
MW184.31 g/mol
LogP1.80
Rot. Bonds8

About 4-(2-prop-2-enylsulfanylethylamino)butanenitrile

4-(2-prop-2-enylsulfanylethylamino)butanenitrile (PubChem CID 106428181) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 4-(2-prop-2-enylsulfanylethylamino)butanenitrile.

Molecular Properties

Compound Name4-(2-prop-2-enylsulfanylethylamino)butanenitrile
PubChem CID106428181
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name4-(2-prop-2-enylsulfanylethylamino)butanenitrile
SMILESC=CCSCCNCCCC#N
InChIInChI=1S/C9H16N2S/c1-2-8-12-9-7-11-6-4-3-5-10/h2,11H,1,3-4,6-9H2
InChIKeyBYFVGUFRWZJEEC-UHFFFAOYSA-N
XLogP1.80
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 51.80
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

5-Methylsulfanyl-2-(prop-2-enylamino)pentanenitrile
CID 103089229
2-(2-Prop-2-enylsulfanylethylamino)butanenitrile
CID 104985981
N'-(2-prop-2-enylsulfanylethyl)propane-1,3-diamine
CID 106425385
N-(2-prop-2-enylsulfanylethyl)butan-1-amine
CID 106425907
5-(2-Prop-2-enylsulfanylethylamino)pentanenitrile
CID 106427449
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
2,2-Dimethyl-4-(2-prop-2-enylsulfanylethylamino)butanenitrile
CID 106427918
3-(2-Prop-2-enylsulfanylethylamino)pentanenitrile
CID 106428034
2-(2-Prop-2-enylsulfanylethylamino)propanenitrile
CID 106428124
4-Ethylsulfanyl-2-(prop-2-enylamino)butanenitrile
CID 116504311

Frequently Asked Questions

What is the IUPAC name of 4-(2-prop-2-enylsulfanylethylamino)butanenitrile?
The IUPAC name of 4-(2-prop-2-enylsulfanylethylamino)butanenitrile (CID 106428181) is 4-(2-prop-2-enylsulfanylethylamino)butanenitrile.
What is the SMILES notation for 4-(2-prop-2-enylsulfanylethylamino)butanenitrile?
The canonical SMILES for 4-(2-prop-2-enylsulfanylethylamino)butanenitrile is C=CCSCCNCCCC#N.
What is the InChIKey of 4-(2-prop-2-enylsulfanylethylamino)butanenitrile?
The InChIKey is BYFVGUFRWZJEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-2-8-12-9-7-11-6-4-3-5-10/h2,11H,1,3-4,6-9H2.
What are the key properties of 4-(2-prop-2-enylsulfanylethylamino)butanenitrile?
4-(2-prop-2-enylsulfanylethylamino)butanenitrile has a molecular weight of 184.31 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-prop-2-enylsulfanylethylamino)butanenitrile is sourced from PubChem (CID 106428181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).