4-butylsulfanyl-2-(propylamino)butanenitrile

C11H22N2S — CID 63054924

IUPAC4-butylsulfanyl-2-(propylamino)butanenitrile
SMILESCCCCSCCC(C#N)NCCC
InChIInChI=1S/C11H22N2S/c1-3-5-8-14-9-6-11(10-12)13-7-4-2/h11,13H,3-9H2,1-2H3
InChIKeyIKDIJKLQIDSNNO-UHFFFAOYSA-N
MW214.38 g/mol
LogP2.80
Rot. Bonds9

About 4-butylsulfanyl-2-(propylamino)butanenitrile

4-butylsulfanyl-2-(propylamino)butanenitrile (PubChem CID 63054924) has the molecular formula C11H22N2S and a molecular weight of 214.38 g/mol. Its IUPAC name is 4-butylsulfanyl-2-(propylamino)butanenitrile.

Molecular Properties

Compound Name4-butylsulfanyl-2-(propylamino)butanenitrile
PubChem CID63054924
Molecular FormulaC11H22N2S
Molecular Weight214.38 g/mol
Exact Mass214.15
IUPAC Name4-butylsulfanyl-2-(propylamino)butanenitrile
SMILESCCCCSCCC(C#N)NCCC
InChIInChI=1S/C11H22N2S/c1-3-5-8-14-9-6-11(10-12)13-7-4-2/h11,13H,3-9H2,1-2H3
InChIKeyIKDIJKLQIDSNNO-UHFFFAOYSA-N
XLogP2.80
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.38
LogP ≤ 52.80
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 4-butylsulfanyl-2-(propylamino)butanenitrile?
The IUPAC name of 4-butylsulfanyl-2-(propylamino)butanenitrile (CID 63054924) is 4-butylsulfanyl-2-(propylamino)butanenitrile.
What is the SMILES notation for 4-butylsulfanyl-2-(propylamino)butanenitrile?
The canonical SMILES for 4-butylsulfanyl-2-(propylamino)butanenitrile is CCCCSCCC(C#N)NCCC.
What is the InChIKey of 4-butylsulfanyl-2-(propylamino)butanenitrile?
The InChIKey is IKDIJKLQIDSNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2S/c1-3-5-8-14-9-6-11(10-12)13-7-4-2/h11,13H,3-9H2,1-2H3.
What are the key properties of 4-butylsulfanyl-2-(propylamino)butanenitrile?
4-butylsulfanyl-2-(propylamino)butanenitrile has a molecular weight of 214.38 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyl-2-(propylamino)butanenitrile is sourced from PubChem (CID 63054924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).