1,1,2,2,2-pentafluoroethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate

C6H3F5N2O2S — CID 59126843

IUPAC1,1,2,2,2-pentafluoroethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate
SMILESCc1nnc(C(=O)OC(F)(F)C(F)(F)F)s1
InChIInChI=1S/C6H3F5N2O2S/c1-2-12-13-3(16-2)4(14)15-6(10,11)5(7,8)9/h1H3
InChIKeyBKIBRGKMHJRUCR-UHFFFAOYSA-N
MW262.16 g/mol
LogP2.16
Rot. Bonds2

About 1,1,2,2,2-pentafluoroethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate

1,1,2,2,2-pentafluoroethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate (PubChem CID 59126843) has the molecular formula C6H3F5N2O2S and a molecular weight of 262.16 g/mol. Its IUPAC name is 1,1,2,2,2-pentafluoroethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Name1,1,2,2,2-pentafluoroethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate
PubChem CID59126843
Molecular FormulaC6H3F5N2O2S
Molecular Weight262.16 g/mol
Exact Mass261.98
IUPAC Name1,1,2,2,2-pentafluoroethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate
SMILESCc1nnc(C(=O)OC(F)(F)C(F)(F)F)s1
InChIInChI=1S/C6H3F5N2O2S/c1-2-12-13-3(16-2)4(14)15-6(10,11)5(7,8)9/h1H3
InChIKeyBKIBRGKMHJRUCR-UHFFFAOYSA-N
XLogP2.16
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.16
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,2-pentafluoroethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of 1,1,2,2,2-pentafluoroethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate (CID 59126843) is 1,1,2,2,2-pentafluoroethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for 1,1,2,2,2-pentafluoroethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for 1,1,2,2,2-pentafluoroethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate is Cc1nnc(C(=O)OC(F)(F)C(F)(F)F)s1.
What is the InChIKey of 1,1,2,2,2-pentafluoroethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is BKIBRGKMHJRUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F5N2O2S/c1-2-12-13-3(16-2)4(14)15-6(10,11)5(7,8)9/h1H3.
What are the key properties of 1,1,2,2,2-pentafluoroethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate?
1,1,2,2,2-pentafluoroethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 262.16 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,2-pentafluoroethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 59126843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).