5-methylsulfanyl-2-(2,2,2-trifluoroethylamino)pentanenitrile

C8H13F3N2S — CID 103089221

IUPAC5-methylsulfanyl-2-(2,2,2-trifluoroethylamino)pentanenitrile
SMILESCSCCCC(C#N)NCC(F)(F)F
InChIInChI=1S/C8H13F3N2S/c1-14-4-2-3-7(5-12)13-6-8(9,10)11/h7,13H,2-4,6H2,1H3
InChIKeyYKNIRZXXLCHOGE-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.17
Rot. Bonds6

About 5-methylsulfanyl-2-(2,2,2-trifluoroethylamino)pentanenitrile

5-methylsulfanyl-2-(2,2,2-trifluoroethylamino)pentanenitrile (PubChem CID 103089221) has the molecular formula C8H13F3N2S and a molecular weight of 226.27 g/mol. Its IUPAC name is 5-methylsulfanyl-2-(2,2,2-trifluoroethylamino)pentanenitrile.

Molecular Properties

Compound Name5-methylsulfanyl-2-(2,2,2-trifluoroethylamino)pentanenitrile
PubChem CID103089221
Molecular FormulaC8H13F3N2S
Molecular Weight226.27 g/mol
Exact Mass226.08
IUPAC Name5-methylsulfanyl-2-(2,2,2-trifluoroethylamino)pentanenitrile
SMILESCSCCCC(C#N)NCC(F)(F)F
InChIInChI=1S/C8H13F3N2S/c1-14-4-2-3-7(5-12)13-6-8(9,10)11/h7,13H,2-4,6H2,1H3
InChIKeyYKNIRZXXLCHOGE-UHFFFAOYSA-N
XLogP2.17
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.17
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-methylsulfanyl-2-(2,2,2-trifluoroethylamino)pentanenitrile?
The IUPAC name of 5-methylsulfanyl-2-(2,2,2-trifluoroethylamino)pentanenitrile (CID 103089221) is 5-methylsulfanyl-2-(2,2,2-trifluoroethylamino)pentanenitrile.
What is the SMILES notation for 5-methylsulfanyl-2-(2,2,2-trifluoroethylamino)pentanenitrile?
The canonical SMILES for 5-methylsulfanyl-2-(2,2,2-trifluoroethylamino)pentanenitrile is CSCCCC(C#N)NCC(F)(F)F.
What is the InChIKey of 5-methylsulfanyl-2-(2,2,2-trifluoroethylamino)pentanenitrile?
The InChIKey is YKNIRZXXLCHOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2S/c1-14-4-2-3-7(5-12)13-6-8(9,10)11/h7,13H,2-4,6H2,1H3.
What are the key properties of 5-methylsulfanyl-2-(2,2,2-trifluoroethylamino)pentanenitrile?
5-methylsulfanyl-2-(2,2,2-trifluoroethylamino)pentanenitrile has a molecular weight of 226.27 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-2-(2,2,2-trifluoroethylamino)pentanenitrile is sourced from PubChem (CID 103089221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).