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

C9H16N2S — CID 104985981

IUPAC2-(2-prop-2-enylsulfanylethylamino)butanenitrile
SMILESC=CCSCCNC(C#N)CC
InChIInChI=1S/C9H16N2S/c1-3-6-12-7-5-11-9(4-2)8-10/h3,9,11H,1,4-7H2,2H3
InChIKeyJAYZVFNHCINIKH-UHFFFAOYSA-N
MW184.31 g/mol
LogP1.80
Rot. Bonds7

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

2-(2-prop-2-enylsulfanylethylamino)butanenitrile (PubChem CID 104985981) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 2-(2-prop-2-enylsulfanylethylamino)butanenitrile.

Molecular Properties

Compound Name2-(2-prop-2-enylsulfanylethylamino)butanenitrile
PubChem CID104985981
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name2-(2-prop-2-enylsulfanylethylamino)butanenitrile
SMILESC=CCSCCNC(C#N)CC
InChIInChI=1S/C9H16N2S/c1-3-6-12-7-5-11-9(4-2)8-10/h3,9,11H,1,4-7H2,2H3
InChIKeyJAYZVFNHCINIKH-UHFFFAOYSA-N
XLogP1.80
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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

4-Methylsulfanyl-2-(prop-2-enylamino)butanenitrile
CID 62353461
4-Butan-2-ylsulfanyl-2-(propylamino)butanenitrile
CID 63053009
4-Butan-2-ylsulfanyl-2-(ethylamino)butanenitrile
CID 63053177
4-Butan-2-ylsulfanyl-2-(propan-2-ylamino)butanenitrile
CID 63053353
2-(Propylamino)-4-propylsulfanylbutanenitrile
CID 63054054
2-(Ethylamino)-4-propylsulfanylbutanenitrile
CID 63054056
2-(Propan-2-ylamino)-4-propylsulfanylbutanenitrile
CID 63054410
4-Propan-2-ylsulfanyl-2-(propylamino)butanenitrile
CID 63054782
2-(Ethylamino)-4-propan-2-ylsulfanylbutanenitrile
CID 63054784
4-Butylsulfanyl-2-(propylamino)butanenitrile
CID 63054924
4-Butylsulfanyl-2-(ethylamino)butanenitrile
CID 63055102
2-(Propan-2-ylamino)-4-propan-2-ylsulfanylbutanenitrile
CID 63055145

Frequently Asked Questions

What is the IUPAC name of 2-(2-prop-2-enylsulfanylethylamino)butanenitrile?
The IUPAC name of 2-(2-prop-2-enylsulfanylethylamino)butanenitrile (CID 104985981) is 2-(2-prop-2-enylsulfanylethylamino)butanenitrile.
What is the SMILES notation for 2-(2-prop-2-enylsulfanylethylamino)butanenitrile?
The canonical SMILES for 2-(2-prop-2-enylsulfanylethylamino)butanenitrile is C=CCSCCNC(C#N)CC.
What is the InChIKey of 2-(2-prop-2-enylsulfanylethylamino)butanenitrile?
The InChIKey is JAYZVFNHCINIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-3-6-12-7-5-11-9(4-2)8-10/h3,9,11H,1,4-7H2,2H3.
What are the key properties of 2-(2-prop-2-enylsulfanylethylamino)butanenitrile?
2-(2-prop-2-enylsulfanylethylamino)butanenitrile has a molecular weight of 184.31 g/mol, XLogP of 1.80, 7 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)butanenitrile is sourced from PubChem (CID 104985981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).