5-(2-tert-butylsulfanylethylamino)-4,4-dimethylpentanenitrile

C13H26N2S — CID 115653289

IUPAC5-(2-tert-butylsulfanylethylamino)-4,4-dimethylpentanenitrile
SMILESCC(C)(CCC#N)CNCCSC(C)(C)C
InChIInChI=1S/C13H26N2S/c1-12(2,3)16-10-9-15-11-13(4,5)7-6-8-14/h15H,6-7,9-11H2,1-5H3
InChIKeySEOJMGWUDKBJEP-UHFFFAOYSA-N
MW242.43 g/mol
LogP3.44
Rot. Bonds7

About 5-(2-tert-butylsulfanylethylamino)-4,4-dimethylpentanenitrile

5-(2-tert-butylsulfanylethylamino)-4,4-dimethylpentanenitrile (PubChem CID 115653289) has the molecular formula C13H26N2S and a molecular weight of 242.43 g/mol. Its IUPAC name is 5-(2-tert-butylsulfanylethylamino)-4,4-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(2-tert-butylsulfanylethylamino)-4,4-dimethylpentanenitrile
PubChem CID115653289
Molecular FormulaC13H26N2S
Molecular Weight242.43 g/mol
Exact Mass242.18
IUPAC Name5-(2-tert-butylsulfanylethylamino)-4,4-dimethylpentanenitrile
SMILESCC(C)(CCC#N)CNCCSC(C)(C)C
InChIInChI=1S/C13H26N2S/c1-12(2,3)16-10-9-15-11-13(4,5)7-6-8-14/h15H,6-7,9-11H2,1-5H3
InChIKeySEOJMGWUDKBJEP-UHFFFAOYSA-N
XLogP3.44
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 53.44
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-(2-tert-butylsulfanylethylamino)-4,4-dimethylpentanenitrile?
The IUPAC name of 5-(2-tert-butylsulfanylethylamino)-4,4-dimethylpentanenitrile (CID 115653289) is 5-(2-tert-butylsulfanylethylamino)-4,4-dimethylpentanenitrile.
What is the SMILES notation for 5-(2-tert-butylsulfanylethylamino)-4,4-dimethylpentanenitrile?
The canonical SMILES for 5-(2-tert-butylsulfanylethylamino)-4,4-dimethylpentanenitrile is CC(C)(CCC#N)CNCCSC(C)(C)C.
What is the InChIKey of 5-(2-tert-butylsulfanylethylamino)-4,4-dimethylpentanenitrile?
The InChIKey is SEOJMGWUDKBJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2S/c1-12(2,3)16-10-9-15-11-13(4,5)7-6-8-14/h15H,6-7,9-11H2,1-5H3.
What are the key properties of 5-(2-tert-butylsulfanylethylamino)-4,4-dimethylpentanenitrile?
5-(2-tert-butylsulfanylethylamino)-4,4-dimethylpentanenitrile has a molecular weight of 242.43 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-tert-butylsulfanylethylamino)-4,4-dimethylpentanenitrile is sourced from PubChem (CID 115653289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).