ethyl 5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,3,4-oxadiazole-2-carboxylate

C8H9F3N2O3S2 — CID 116699873

IUPACethyl 5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCCSC(F)(F)F)o1
InChIInChI=1S/C8H9F3N2O3S2/c1-2-15-6(14)5-12-13-7(16-5)17-3-4-18-8(9,10)11/h2-4H2,1H3
InChIKeyLWKDSVWMDPRLKA-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.59
Rot. Bonds6

About ethyl 5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,3,4-oxadiazole-2-carboxylate

ethyl 5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,3,4-oxadiazole-2-carboxylate (PubChem CID 116699873) has the molecular formula C8H9F3N2O3S2 and a molecular weight of 302.30 g/mol. Its IUPAC name is ethyl 5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
PubChem CID116699873
Molecular FormulaC8H9F3N2O3S2
Molecular Weight302.30 g/mol
Exact Mass302.00
IUPAC Nameethyl 5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCCSC(F)(F)F)o1
InChIInChI=1S/C8H9F3N2O3S2/c1-2-15-6(14)5-12-13-7(16-5)17-3-4-18-8(9,10)11/h2-4H2,1H3
InChIKeyLWKDSVWMDPRLKA-UHFFFAOYSA-N
XLogP2.59
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 ethyl 5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,3,4-oxadiazole-2-carboxylate (CID 116699873) is ethyl 5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(SCCSC(F)(F)F)o1.
What is the InChIKey of ethyl 5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is LWKDSVWMDPRLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O3S2/c1-2-15-6(14)5-12-13-7(16-5)17-3-4-18-8(9,10)11/h2-4H2,1H3.
What are the key properties of ethyl 5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 302.30 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 116699873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).