5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3H-1,3,4-oxadiazole-2-thione

C9H6F3N3O2S — CID 2746458

IUPAC5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3H-1,3,4-oxadiazole-2-thione
SMILESFC(F)(F)COc1ccc(-c2n[nH]c(=S)o2)cn1
InChIInChI=1S/C9H6F3N3O2S/c10-9(11,12)4-16-6-2-1-5(3-13-6)7-14-15-8(18)17-7/h1-3H,4H2,(H,15,18)
InChIKeyODYNXMDKIKTRHM-UHFFFAOYSA-N
MW277.23 g/mol
LogP2.74
Rot. Bonds3

About 5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3H-1,3,4-oxadiazole-2-thione

5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 2746458) has the molecular formula C9H6F3N3O2S and a molecular weight of 277.23 g/mol. Its IUPAC name is 5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID2746458
Molecular FormulaC9H6F3N3O2S
Molecular Weight277.23 g/mol
Exact Mass277.01
IUPAC Name5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3H-1,3,4-oxadiazole-2-thione
SMILESFC(F)(F)COc1ccc(-c2n[nH]c(=S)o2)cn1
InChIInChI=1S/C9H6F3N3O2S/c10-9(11,12)4-16-6-2-1-5(3-13-6)7-14-15-8(18)17-7/h1-3H,4H2,(H,15,18)
InChIKeyODYNXMDKIKTRHM-UHFFFAOYSA-N
XLogP2.74
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3H-1,3,4-oxadiazole-2-thione (CID 2746458) is 5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3H-1,3,4-oxadiazole-2-thione is FC(F)(F)COc1ccc(-c2n[nH]c(=S)o2)cn1.
What is the InChIKey of 5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is ODYNXMDKIKTRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O2S/c10-9(11,12)4-16-6-2-1-5(3-13-6)7-14-15-8(18)17-7/h1-3H,4H2,(H,15,18).
What are the key properties of 5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3H-1,3,4-oxadiazole-2-thione?
5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 277.23 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 2746458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).