ethyl 5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazole-2-carboxylate

C7H7F3N2O3S — CID 80612316

IUPACethyl 5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(OCC(F)(F)F)s1
InChIInChI=1S/C7H7F3N2O3S/c1-2-14-5(13)4-11-12-6(16-4)15-3-7(8,9)10/h2-3H2,1H3
InChIKeyRKQDOFUQIPHJLE-UHFFFAOYSA-N
MW256.20 g/mol
LogP1.66
Rot. Bonds4

About ethyl 5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazole-2-carboxylate

ethyl 5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazole-2-carboxylate (PubChem CID 80612316) has the molecular formula C7H7F3N2O3S and a molecular weight of 256.20 g/mol. Its IUPAC name is ethyl 5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazole-2-carboxylate
PubChem CID80612316
Molecular FormulaC7H7F3N2O3S
Molecular Weight256.20 g/mol
Exact Mass256.01
IUPAC Nameethyl 5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(OCC(F)(F)F)s1
InChIInChI=1S/C7H7F3N2O3S/c1-2-14-5(13)4-11-12-6(16-4)15-3-7(8,9)10/h2-3H2,1H3
InChIKeyRKQDOFUQIPHJLE-UHFFFAOYSA-N
XLogP1.66
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.20
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazole-2-carboxylate (CID 80612316) is ethyl 5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazole-2-carboxylate is CCOC(=O)c1nnc(OCC(F)(F)F)s1.
What is the InChIKey of ethyl 5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is RKQDOFUQIPHJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O3S/c1-2-14-5(13)4-11-12-6(16-4)15-3-7(8,9)10/h2-3H2,1H3.
What are the key properties of ethyl 5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazole-2-carboxylate?
ethyl 5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 256.20 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 80612316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).