2-ethyl-5-(2-fluorophenyl)sulfanyl-2-(methylamino)pentanenitrile

C14H19FN2S — CID 106805136

IUPAC2-ethyl-5-(2-fluorophenyl)sulfanyl-2-(methylamino)pentanenitrile
SMILESCCC(C#N)(CCCSc1ccccc1F)NC
InChIInChI=1S/C14H19FN2S/c1-3-14(11-16,17-2)9-6-10-18-13-8-5-4-7-12(13)15/h4-5,7-8,17H,3,6,9-10H2,1-2H3
InChIKeyKILQIYDUPROLLH-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.59
Rot. Bonds7

About 2-ethyl-5-(2-fluorophenyl)sulfanyl-2-(methylamino)pentanenitrile

2-ethyl-5-(2-fluorophenyl)sulfanyl-2-(methylamino)pentanenitrile (PubChem CID 106805136) has the molecular formula C14H19FN2S and a molecular weight of 266.38 g/mol. Its IUPAC name is 2-ethyl-5-(2-fluorophenyl)sulfanyl-2-(methylamino)pentanenitrile.

Molecular Properties

Compound Name2-ethyl-5-(2-fluorophenyl)sulfanyl-2-(methylamino)pentanenitrile
PubChem CID106805136
Molecular FormulaC14H19FN2S
Molecular Weight266.38 g/mol
Exact Mass266.13
IUPAC Name2-ethyl-5-(2-fluorophenyl)sulfanyl-2-(methylamino)pentanenitrile
SMILESCCC(C#N)(CCCSc1ccccc1F)NC
InChIInChI=1S/C14H19FN2S/c1-3-14(11-16,17-2)9-6-10-18-13-8-5-4-7-12(13)15/h4-5,7-8,17H,3,6,9-10H2,1-2H3
InChIKeyKILQIYDUPROLLH-UHFFFAOYSA-N
XLogP3.59
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.59
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-ethyl-5-(2-fluorophenyl)sulfanyl-2-(methylamino)pentanenitrile?
The IUPAC name of 2-ethyl-5-(2-fluorophenyl)sulfanyl-2-(methylamino)pentanenitrile (CID 106805136) is 2-ethyl-5-(2-fluorophenyl)sulfanyl-2-(methylamino)pentanenitrile.
What is the SMILES notation for 2-ethyl-5-(2-fluorophenyl)sulfanyl-2-(methylamino)pentanenitrile?
The canonical SMILES for 2-ethyl-5-(2-fluorophenyl)sulfanyl-2-(methylamino)pentanenitrile is CCC(C#N)(CCCSc1ccccc1F)NC.
What is the InChIKey of 2-ethyl-5-(2-fluorophenyl)sulfanyl-2-(methylamino)pentanenitrile?
The InChIKey is KILQIYDUPROLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2S/c1-3-14(11-16,17-2)9-6-10-18-13-8-5-4-7-12(13)15/h4-5,7-8,17H,3,6,9-10H2,1-2H3.
What are the key properties of 2-ethyl-5-(2-fluorophenyl)sulfanyl-2-(methylamino)pentanenitrile?
2-ethyl-5-(2-fluorophenyl)sulfanyl-2-(methylamino)pentanenitrile has a molecular weight of 266.38 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(2-fluorophenyl)sulfanyl-2-(methylamino)pentanenitrile is sourced from PubChem (CID 106805136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).