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

C11H11FN2O2S2 — CID 170565164

IUPAC5-[2-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione
SMILESFc1cccc(OCCSCc2n[nH]c(=S)o2)c1
InChIInChI=1S/C11H11FN2O2S2/c12-8-2-1-3-9(6-8)15-4-5-18-7-10-13-14-11(17)16-10/h1-3,6H,4-5,7H2,(H,14,17)
InChIKeyRWNOSYJRYZKNOA-UHFFFAOYSA-N
MW286.35 g/mol
LogP3.18
Rot. Bonds6

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

5-[2-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 170565164) has the molecular formula C11H11FN2O2S2 and a molecular weight of 286.35 g/mol. Its IUPAC name is 5-[2-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[2-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID170565164
Molecular FormulaC11H11FN2O2S2
Molecular Weight286.35 g/mol
Exact Mass286.02
IUPAC Name5-[2-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione
SMILESFc1cccc(OCCSCc2n[nH]c(=S)o2)c1
InChIInChI=1S/C11H11FN2O2S2/c12-8-2-1-3-9(6-8)15-4-5-18-7-10-13-14-11(17)16-10/h1-3,6H,4-5,7H2,(H,14,17)
InChIKeyRWNOSYJRYZKNOA-UHFFFAOYSA-N
XLogP3.18
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[2-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione (CID 170565164) is 5-[2-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[2-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[2-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione is Fc1cccc(OCCSCc2n[nH]c(=S)o2)c1.
What is the InChIKey of 5-[2-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is RWNOSYJRYZKNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O2S2/c12-8-2-1-3-9(6-8)15-4-5-18-7-10-13-14-11(17)16-10/h1-3,6H,4-5,7H2,(H,14,17).
What are the key properties of 5-[2-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione?
5-[2-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 286.35 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 170565164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).