1-(2-ethylsulfanylethyl)-3-(trifluoromethyl)pyrazole

C8H11F3N2S — CID 115881911

IUPAC1-(2-ethylsulfanylethyl)-3-(trifluoromethyl)pyrazole
SMILESCCSCCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C8H11F3N2S/c1-2-14-6-5-13-4-3-7(12-13)8(9,10)11/h3-4H,2,5-6H2,1H3
InChIKeyMPORESRNCDTEAB-UHFFFAOYSA-N
MW224.25 g/mol
LogP2.65
Rot. Bonds4

About 1-(2-ethylsulfanylethyl)-3-(trifluoromethyl)pyrazole

1-(2-ethylsulfanylethyl)-3-(trifluoromethyl)pyrazole (PubChem CID 115881911) has the molecular formula C8H11F3N2S and a molecular weight of 224.25 g/mol. Its IUPAC name is 1-(2-ethylsulfanylethyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2-ethylsulfanylethyl)-3-(trifluoromethyl)pyrazole
PubChem CID115881911
Molecular FormulaC8H11F3N2S
Molecular Weight224.25 g/mol
Exact Mass224.06
IUPAC Name1-(2-ethylsulfanylethyl)-3-(trifluoromethyl)pyrazole
SMILESCCSCCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C8H11F3N2S/c1-2-14-6-5-13-4-3-7(12-13)8(9,10)11/h3-4H,2,5-6H2,1H3
InChIKeyMPORESRNCDTEAB-UHFFFAOYSA-N
XLogP2.65
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 52.65
H-Bond Donors ≤ 50
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 1-(2-ethylsulfanylethyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2-ethylsulfanylethyl)-3-(trifluoromethyl)pyrazole (CID 115881911) is 1-(2-ethylsulfanylethyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2-ethylsulfanylethyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2-ethylsulfanylethyl)-3-(trifluoromethyl)pyrazole is CCSCCn1ccc(C(F)(F)F)n1.
What is the InChIKey of 1-(2-ethylsulfanylethyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is MPORESRNCDTEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2S/c1-2-14-6-5-13-4-3-7(12-13)8(9,10)11/h3-4H,2,5-6H2,1H3.
What are the key properties of 1-(2-ethylsulfanylethyl)-3-(trifluoromethyl)pyrazole?
1-(2-ethylsulfanylethyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 224.25 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfanylethyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 115881911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).