2-(ethylamino)-4-propylsulfanylbutanenitrile

C9H18N2S — CID 63054056

IUPAC2-(ethylamino)-4-propylsulfanylbutanenitrile
SMILESCCCSCCC(C#N)NCC
InChIInChI=1S/C9H18N2S/c1-3-6-12-7-5-9(8-10)11-4-2/h9,11H,3-7H2,1-2H3
InChIKeyFJFBQYVNHQBYEH-UHFFFAOYSA-N
MW186.32 g/mol
LogP2.02
Rot. Bonds7

About 2-(ethylamino)-4-propylsulfanylbutanenitrile

2-(ethylamino)-4-propylsulfanylbutanenitrile (PubChem CID 63054056) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 2-(ethylamino)-4-propylsulfanylbutanenitrile.

Molecular Properties

Compound Name2-(ethylamino)-4-propylsulfanylbutanenitrile
PubChem CID63054056
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name2-(ethylamino)-4-propylsulfanylbutanenitrile
SMILESCCCSCCC(C#N)NCC
InChIInChI=1S/C9H18N2S/c1-3-6-12-7-5-9(8-10)11-4-2/h9,11H,3-7H2,1-2H3
InChIKeyFJFBQYVNHQBYEH-UHFFFAOYSA-N
XLogP2.02
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 52.02
H-Bond Donors ≤ 51
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-(ethylamino)-4-propylsulfanylbutanenitrile?
The IUPAC name of 2-(ethylamino)-4-propylsulfanylbutanenitrile (CID 63054056) is 2-(ethylamino)-4-propylsulfanylbutanenitrile.
What is the SMILES notation for 2-(ethylamino)-4-propylsulfanylbutanenitrile?
The canonical SMILES for 2-(ethylamino)-4-propylsulfanylbutanenitrile is CCCSCCC(C#N)NCC.
What is the InChIKey of 2-(ethylamino)-4-propylsulfanylbutanenitrile?
The InChIKey is FJFBQYVNHQBYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-3-6-12-7-5-9(8-10)11-4-2/h9,11H,3-7H2,1-2H3.
What are the key properties of 2-(ethylamino)-4-propylsulfanylbutanenitrile?
2-(ethylamino)-4-propylsulfanylbutanenitrile has a molecular weight of 186.32 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-4-propylsulfanylbutanenitrile is sourced from PubChem (CID 63054056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).