2-[2-[[5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]ethanol

C13H15FN2O3S — CID 111433038

IUPAC2-[2-[[5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]ethanol
SMILESOCCOCCSc1nnc(Cc2ccccc2F)o1
InChIInChI=1S/C13H15FN2O3S/c14-11-4-2-1-3-10(11)9-12-15-16-13(19-12)20-8-7-18-6-5-17/h1-4,17H,5-9H2
InChIKeyXOIMCTWGPMJGRF-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.90
Rot. Bonds8

About 2-[2-[[5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]ethanol

2-[2-[[5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]ethanol (PubChem CID 111433038) has the molecular formula C13H15FN2O3S and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-[2-[[5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]ethanol
PubChem CID111433038
Molecular FormulaC13H15FN2O3S
Molecular Weight298.34 g/mol
Exact Mass298.08
IUPAC Name2-[2-[[5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]ethanol
SMILESOCCOCCSc1nnc(Cc2ccccc2F)o1
InChIInChI=1S/C13H15FN2O3S/c14-11-4-2-1-3-10(11)9-12-15-16-13(19-12)20-8-7-18-6-5-17/h1-4,17H,5-9H2
InChIKeyXOIMCTWGPMJGRF-UHFFFAOYSA-N
XLogP1.90
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]ethanol?
The IUPAC name of 2-[2-[[5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]ethanol (CID 111433038) is 2-[2-[[5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[[5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]ethanol?
The canonical SMILES for 2-[2-[[5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]ethanol is OCCOCCSc1nnc(Cc2ccccc2F)o1.
What is the InChIKey of 2-[2-[[5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]ethanol?
The InChIKey is XOIMCTWGPMJGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3S/c14-11-4-2-1-3-10(11)9-12-15-16-13(19-12)20-8-7-18-6-5-17/h1-4,17H,5-9H2.
What are the key properties of 2-[2-[[5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]ethanol?
2-[2-[[5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]ethanol has a molecular weight of 298.34 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]ethanol is sourced from PubChem (CID 111433038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).