5-[2-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one

C11H11FN2O3S — CID 170565272

IUPAC5-[2-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(CSCCOc2cccc(F)c2)o1
InChIInChI=1S/C11H11FN2O3S/c12-8-2-1-3-9(6-8)16-4-5-18-7-10-13-14-11(15)17-10/h1-3,6H,4-5,7H2,(H,14,15)
InChIKeyOZGCHQMUHPTSCT-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.81
Rot. Bonds6

About 5-[2-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one

5-[2-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 170565272) has the molecular formula C11H11FN2O3S and a molecular weight of 270.28 g/mol. Its IUPAC name is 5-[2-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[2-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID170565272
Molecular FormulaC11H11FN2O3S
Molecular Weight270.28 g/mol
Exact Mass270.05
IUPAC Name5-[2-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(CSCCOc2cccc(F)c2)o1
InChIInChI=1S/C11H11FN2O3S/c12-8-2-1-3-9(6-8)16-4-5-18-7-10-13-14-11(15)17-10/h1-3,6H,4-5,7H2,(H,14,15)
InChIKeyOZGCHQMUHPTSCT-UHFFFAOYSA-N
XLogP1.81
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-{[(2-Phenoxyethyl)thio]methyl}-1,3,4-oxadiazole-2-thiol
CID 2821514
5-[(4-Fluorophenoxy)methyl]-1,3,4-oxadiazole-2-thiol
CID 2060059
5-[(2-Fluorophenoxy)methyl]-1,3,4-oxadiazole-2-thiol
CID 2404999
5-[(4-fluorophenoxy)methyl]-3H-1,3,4-thiadiazole-2-thione
CID 141367887
5-[2-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione
CID 170565164
3-[[2-Fluoro-2-(4-fluorophenoxy)ethyl]sulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 170565166
5-[[2-fluoro-3-(4-fluorophenoxy)propyl]sulfanylmethyl]-3H-1,3,4-oxadiazol-2-one
CID 170565186
5-[(2,5-difluorophenoxy)methylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione
CID 170565198
5-[[2-fluoro-3-(4-fluorophenoxy)propyl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione
CID 170565256
5-[(2-fluorophenoxy)methylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione
CID 170565257
5-[(2,3-difluorophenoxy)methyl]-3H-1,3,4-oxadiazol-2-one
CID 170565276
5-[(2-fluorophenoxy)methylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one
CID 170565286

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[2-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one (CID 170565272) is 5-[2-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[2-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[2-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one is O=c1[nH]nc(CSCCOc2cccc(F)c2)o1.
What is the InChIKey of 5-[2-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is OZGCHQMUHPTSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O3S/c12-8-2-1-3-9(6-8)16-4-5-18-7-10-13-14-11(15)17-10/h1-3,6H,4-5,7H2,(H,14,15).
What are the key properties of 5-[2-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one?
5-[2-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 270.28 g/mol, XLogP of 1.81, 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-oxadiazol-2-one is sourced from PubChem (CID 170565272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).