5-[1-(4-fluorophenoxy)ethyl]-3H-1,3,4-oxadiazole-2-thione

C10H9FN2O2S — CID 3473066

IUPAC5-[1-(4-fluorophenoxy)ethyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCC(Oc1ccc(F)cc1)c1n[nH]c(=S)o1
InChIInChI=1S/C10H9FN2O2S/c1-6(9-12-13-10(16)15-9)14-8-4-2-7(11)3-5-8/h2-6H,1H3,(H,13,16)
InChIKeyXLJXMEMTIHCCGG-UHFFFAOYSA-N
MW240.26 g/mol
LogP3.01
Rot. Bonds3

About 5-[1-(4-fluorophenoxy)ethyl]-3H-1,3,4-oxadiazole-2-thione

5-[1-(4-fluorophenoxy)ethyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 3473066) has the molecular formula C10H9FN2O2S and a molecular weight of 240.26 g/mol. Its IUPAC name is 5-[1-(4-fluorophenoxy)ethyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[1-(4-fluorophenoxy)ethyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID3473066
Molecular FormulaC10H9FN2O2S
Molecular Weight240.26 g/mol
Exact Mass240.04
IUPAC Name5-[1-(4-fluorophenoxy)ethyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCC(Oc1ccc(F)cc1)c1n[nH]c(=S)o1
InChIInChI=1S/C10H9FN2O2S/c1-6(9-12-13-10(16)15-9)14-8-4-2-7(11)3-5-8/h2-6H,1H3,(H,13,16)
InChIKeyXLJXMEMTIHCCGG-UHFFFAOYSA-N
XLogP3.01
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[1-(4-fluorophenoxy)ethyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[1-(4-fluorophenoxy)ethyl]-3H-1,3,4-oxadiazole-2-thione (CID 3473066) is 5-[1-(4-fluorophenoxy)ethyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[1-(4-fluorophenoxy)ethyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[1-(4-fluorophenoxy)ethyl]-3H-1,3,4-oxadiazole-2-thione is CC(Oc1ccc(F)cc1)c1n[nH]c(=S)o1.
What is the InChIKey of 5-[1-(4-fluorophenoxy)ethyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is XLJXMEMTIHCCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2O2S/c1-6(9-12-13-10(16)15-9)14-8-4-2-7(11)3-5-8/h2-6H,1H3,(H,13,16).
What are the key properties of 5-[1-(4-fluorophenoxy)ethyl]-3H-1,3,4-oxadiazole-2-thione?
5-[1-(4-fluorophenoxy)ethyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 240.26 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-fluorophenoxy)ethyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 3473066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).