5-(3-aminobutylsulfanyl)-2,2-dimethylpentanenitrile

C11H22N2S — CID 66233474

IUPAC5-(3-aminobutylsulfanyl)-2,2-dimethylpentanenitrile
SMILESCC(N)CCSCCCC(C)(C)C#N
InChIInChI=1S/C11H22N2S/c1-10(13)5-8-14-7-4-6-11(2,3)9-12/h10H,4-8,13H2,1-3H3
InChIKeyLEQNBIDHUSSRRX-UHFFFAOYSA-N
MW214.38 g/mol
LogP2.79
Rot. Bonds7

About 5-(3-aminobutylsulfanyl)-2,2-dimethylpentanenitrile

5-(3-aminobutylsulfanyl)-2,2-dimethylpentanenitrile (PubChem CID 66233474) has the molecular formula C11H22N2S and a molecular weight of 214.38 g/mol. Its IUPAC name is 5-(3-aminobutylsulfanyl)-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(3-aminobutylsulfanyl)-2,2-dimethylpentanenitrile
PubChem CID66233474
Molecular FormulaC11H22N2S
Molecular Weight214.38 g/mol
Exact Mass214.15
IUPAC Name5-(3-aminobutylsulfanyl)-2,2-dimethylpentanenitrile
SMILESCC(N)CCSCCCC(C)(C)C#N
InChIInChI=1S/C11H22N2S/c1-10(13)5-8-14-7-4-6-11(2,3)9-12/h10H,4-8,13H2,1-3H3
InChIKeyLEQNBIDHUSSRRX-UHFFFAOYSA-N
XLogP2.79
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.38
LogP ≤ 52.79
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 5-(3-aminobutylsulfanyl)-2,2-dimethylpentanenitrile?
The IUPAC name of 5-(3-aminobutylsulfanyl)-2,2-dimethylpentanenitrile (CID 66233474) is 5-(3-aminobutylsulfanyl)-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-(3-aminobutylsulfanyl)-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-(3-aminobutylsulfanyl)-2,2-dimethylpentanenitrile is CC(N)CCSCCCC(C)(C)C#N.
What is the InChIKey of 5-(3-aminobutylsulfanyl)-2,2-dimethylpentanenitrile?
The InChIKey is LEQNBIDHUSSRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2S/c1-10(13)5-8-14-7-4-6-11(2,3)9-12/h10H,4-8,13H2,1-3H3.
What are the key properties of 5-(3-aminobutylsulfanyl)-2,2-dimethylpentanenitrile?
5-(3-aminobutylsulfanyl)-2,2-dimethylpentanenitrile has a molecular weight of 214.38 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminobutylsulfanyl)-2,2-dimethylpentanenitrile is sourced from PubChem (CID 66233474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).