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

C8H10N2O4S — CID 79966199

IUPAC2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid
SMILESO=C(O)Cc1nc(C2CSCCO2)no1
InChIInChI=1S/C8H10N2O4S/c11-7(12)3-6-9-8(10-14-6)5-4-15-2-1-13-5/h5H,1-4H2,(H,11,12)
InChIKeyHJBBVSYSJUEUNM-UHFFFAOYSA-N
MW230.24 g/mol
LogP0.50
Rot. Bonds3

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

2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid (PubChem CID 79966199) has the molecular formula C8H10N2O4S and a molecular weight of 230.24 g/mol. Its IUPAC name is 2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid
PubChem CID79966199
Molecular FormulaC8H10N2O4S
Molecular Weight230.24 g/mol
Exact Mass230.04
IUPAC Name2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid
SMILESO=C(O)Cc1nc(C2CSCCO2)no1
InChIInChI=1S/C8H10N2O4S/c11-7(12)3-6-9-8(10-14-6)5-4-15-2-1-13-5/h5H,1-4H2,(H,11,12)
InChIKeyHJBBVSYSJUEUNM-UHFFFAOYSA-N
XLogP0.50
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 79965718
1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 79968585
2-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid
CID 79966103
2-[3-(thietan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 84669424
N-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
CID 79963502
1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 79970410
3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-amine
CID 79962782
1-cyclopropyl-N-methyl-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 79968588
2-[3-[(1S,2R)-2-methylcyclopropyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 124509489
3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-amine
CID 79962025
3-methyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106525888
2,2-dimethyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 79966683

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid?
The IUPAC name of 2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid (CID 79966199) is 2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid is O=C(O)Cc1nc(C2CSCCO2)no1.
What is the InChIKey of 2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid?
The InChIKey is HJBBVSYSJUEUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4S/c11-7(12)3-6-9-8(10-14-6)5-4-15-2-1-13-5/h5H,1-4H2,(H,11,12).
What are the key properties of 2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid?
2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid has a molecular weight of 230.24 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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]acetic acid is sourced from PubChem (CID 79966199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).