2-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid

C9H12N2O5S — CID 79966103

IUPAC2-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid
SMILESO=C(O)COCc1nc(C2CSCCO2)no1
InChIInChI=1S/C9H12N2O5S/c12-8(13)4-14-3-7-10-9(11-16-7)6-5-17-2-1-15-6/h6H,1-5H2,(H,12,13)
InChIKeyMGEUWNZSPJFFSO-UHFFFAOYSA-N
MW260.27 g/mol
LogP0.48
Rot. Bonds5

About 2-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid

2-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid (PubChem CID 79966103) has the molecular formula C9H12N2O5S and a molecular weight of 260.27 g/mol. Its IUPAC name is 2-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid
PubChem CID79966103
Molecular FormulaC9H12N2O5S
Molecular Weight260.27 g/mol
Exact Mass260.05
IUPAC Name2-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid
SMILESO=C(O)COCc1nc(C2CSCCO2)no1
InChIInChI=1S/C9H12N2O5S/c12-8(13)4-14-3-7-10-9(11-16-7)6-5-17-2-1-15-6/h6H,1-5H2,(H,12,13)
InChIKeyMGEUWNZSPJFFSO-UHFFFAOYSA-N
XLogP0.48
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid?
The IUPAC name of 2-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid (CID 79966103) is 2-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid is O=C(O)COCc1nc(C2CSCCO2)no1.
What is the InChIKey of 2-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid?
The InChIKey is MGEUWNZSPJFFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5S/c12-8(13)4-14-3-7-10-9(11-16-7)6-5-17-2-1-15-6/h6H,1-5H2,(H,12,13).
What are the key properties of 2-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid?
2-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid has a molecular weight of 260.27 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid is sourced from PubChem (CID 79966103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).