5-[(2,5-difluorophenoxy)methylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one

C10H8F2N2O3S — CID 170565323

IUPAC5-[(2,5-difluorophenoxy)methylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(CSCOc2cc(F)ccc2F)o1
InChIInChI=1S/C10H8F2N2O3S/c11-6-1-2-7(12)8(3-6)16-5-18-4-9-13-14-10(15)17-9/h1-3H,4-5H2,(H,14,15)
InChIKeyGYZAHWXOKYVLHZ-UHFFFAOYSA-N
MW274.25 g/mol
LogP1.91
Rot. Bonds5

About 5-[(2,5-difluorophenoxy)methylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one

5-[(2,5-difluorophenoxy)methylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 170565323) has the molecular formula C10H8F2N2O3S and a molecular weight of 274.25 g/mol. Its IUPAC name is 5-[(2,5-difluorophenoxy)methylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[(2,5-difluorophenoxy)methylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID170565323
Molecular FormulaC10H8F2N2O3S
Molecular Weight274.25 g/mol
Exact Mass274.02
IUPAC Name5-[(2,5-difluorophenoxy)methylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(CSCOc2cc(F)ccc2F)o1
InChIInChI=1S/C10H8F2N2O3S/c11-6-1-2-7(12)8(3-6)16-5-18-4-9-13-14-10(15)17-9/h1-3H,4-5H2,(H,14,15)
InChIKeyGYZAHWXOKYVLHZ-UHFFFAOYSA-N
XLogP1.91
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-difluorophenoxy)methylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[(2,5-difluorophenoxy)methylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one (CID 170565323) is 5-[(2,5-difluorophenoxy)methylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[(2,5-difluorophenoxy)methylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[(2,5-difluorophenoxy)methylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one is O=c1[nH]nc(CSCOc2cc(F)ccc2F)o1.
What is the InChIKey of 5-[(2,5-difluorophenoxy)methylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is GYZAHWXOKYVLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2O3S/c11-6-1-2-7(12)8(3-6)16-5-18-4-9-13-14-10(15)17-9/h1-3H,4-5H2,(H,14,15).
What are the key properties of 5-[(2,5-difluorophenoxy)methylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one?
5-[(2,5-difluorophenoxy)methylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 274.25 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-difluorophenoxy)methylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 170565323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).