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

C11H11FN2O2S2 — CID 175500524

IUPAC5-[1-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCC(Oc1cccc(F)c1)SCc1n[nH]c(=S)o1
InChIInChI=1S/C11H11FN2O2S2/c1-7(15-9-4-2-3-8(12)5-9)18-6-10-13-14-11(17)16-10/h2-5,7H,6H2,1H3,(H,14,17)
InChIKeyUAMOHHUTUPTDGX-UHFFFAOYSA-N
MW286.35 g/mol
LogP3.53
Rot. Bonds5

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

5-[1-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 175500524) has the molecular formula C11H11FN2O2S2 and a molecular weight of 286.35 g/mol. Its IUPAC name is 5-[1-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[1-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID175500524
Molecular FormulaC11H11FN2O2S2
Molecular Weight286.35 g/mol
Exact Mass286.02
IUPAC Name5-[1-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCC(Oc1cccc(F)c1)SCc1n[nH]c(=S)o1
InChIInChI=1S/C11H11FN2O2S2/c1-7(15-9-4-2-3-8(12)5-9)18-6-10-13-14-11(17)16-10/h2-5,7H,6H2,1H3,(H,14,17)
InChIKeyUAMOHHUTUPTDGX-UHFFFAOYSA-N
XLogP3.53
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(4-Methoxyphenoxy)methyl]-1,3,4-oxadiazole-2-thiol
CID 2447511
4-methyl-3-(2-phenoxyethylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
CID 2821484
5-{[(2-Phenoxyethyl)thio]methyl}-1,3,4-oxadiazole-2-thiol
CID 2821514
5-(Phenoxymethyl)-1,3,4-oxadiazole-2-thiol
CID 716712
5-[(4-Fluorophenoxy)methyl]-1,3,4-oxadiazole-2-thiol
CID 2060059
5-[1-(4-Fluorophenoxy)ethyl]-1,3,4-oxadiazole-2-thiol
CID 3473066
5-[(2-Fluorophenoxy)methyl]-1,3,4-oxadiazole-2-thiol
CID 2404999
5-[1-(2-Fluorophenoxy)ethyl]-1,3,4-oxadiazole-2-thiol
CID 3853976
5-{1-[4-(Trifluoromethoxy)phenoxy]ethyl}-2,3-dihydro-1,3,4-oxadiazole-2-thione
CID 20623880
5-[1-[4-(Trifluoromethoxy)phenoxy]ethylsulfanyl]-2,3-dihydro-1,3,4-oxadiazole
CID 57312856
5-[(4-fluorophenoxy)methyl]-3H-1,3,4-thiadiazole-2-thione
CID 141367887
5-[[4-(trifluoromethoxy)phenoxy]methyl]-3H-1,3,4-thiadiazole-2-thione
CID 141471132

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[1-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione (CID 175500524) is 5-[1-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[1-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[1-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione is CC(Oc1cccc(F)c1)SCc1n[nH]c(=S)o1.
What is the InChIKey of 5-[1-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is UAMOHHUTUPTDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O2S2/c1-7(15-9-4-2-3-8(12)5-9)18-6-10-13-14-11(17)16-10/h2-5,7H,6H2,1H3,(H,14,17).
What are the key properties of 5-[1-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione?
5-[1-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 286.35 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 175500524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).