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

C8H10N2O5S — CID 115336062

IUPAC2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid
SMILESO=C(O)Cc1nc(C2CCS(=O)(=O)C2)no1
InChIInChI=1S/C8H10N2O5S/c11-7(12)3-6-9-8(10-15-6)5-1-2-16(13,14)4-5/h5H,1-4H2,(H,11,12)
InChIKeyDWSDJHIXOJEBAI-UHFFFAOYSA-N
MW246.24 g/mol
LogP-0.40
Rot. Bonds3

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

2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid (PubChem CID 115336062) has the molecular formula C8H10N2O5S and a molecular weight of 246.24 g/mol. Its IUPAC name is 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid
PubChem CID115336062
Molecular FormulaC8H10N2O5S
Molecular Weight246.24 g/mol
Exact Mass246.03
IUPAC Name2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid
SMILESO=C(O)Cc1nc(C2CCS(=O)(=O)C2)no1
InChIInChI=1S/C8H10N2O5S/c11-7(12)3-6-9-8(10-15-6)5-1-2-16(13,14)4-5/h5H,1-4H2,(H,11,12)
InChIKeyDWSDJHIXOJEBAI-UHFFFAOYSA-N
XLogP-0.40
TPSA110.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone
CID 115337494
1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one
CID 115337499
methyl 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetate
CID 115336087
1-[[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
CID 115336055
2-[3-(thietan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 84669424
(3R)-3-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide
CID 164638873
1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine
CID 113289589
2-[3-(4-propylcyclohexyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 65422885
2-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]acetic acid
CID 115045543
4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106526317
(1S)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 115337585
1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methylbutan-2-amine
CID 115337564

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid?
The IUPAC name of 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid (CID 115336062) is 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid is O=C(O)Cc1nc(C2CCS(=O)(=O)C2)no1.
What is the InChIKey of 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid?
The InChIKey is DWSDJHIXOJEBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O5S/c11-7(12)3-6-9-8(10-15-6)5-1-2-16(13,14)4-5/h5H,1-4H2,(H,11,12).
What are the key properties of 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid?
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid has a molecular weight of 246.24 g/mol, XLogP of -0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid is sourced from PubChem (CID 115336062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).