5-(1,1-dioxothian-4-yl)-1,2,4-oxadiazole-3-carboxylic acid

C8H10N2O5S — CID 115045802

IUPAC5-(1,1-dioxothian-4-yl)-1,2,4-oxadiazole-3-carboxylic acid
SMILESO=C(O)c1noc(C2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C8H10N2O5S/c11-8(12)6-9-7(15-10-6)5-1-3-16(13,14)4-2-5/h5H,1-4H2,(H,11,12)
InChIKeyYMFUIMUNNZXRFP-UHFFFAOYSA-N
MW246.24 g/mol
LogP0.06
Rot. Bonds2

About 5-(1,1-dioxothian-4-yl)-1,2,4-oxadiazole-3-carboxylic acid

5-(1,1-dioxothian-4-yl)-1,2,4-oxadiazole-3-carboxylic acid (PubChem CID 115045802) has the molecular formula C8H10N2O5S and a molecular weight of 246.24 g/mol. Its IUPAC name is 5-(1,1-dioxothian-4-yl)-1,2,4-oxadiazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(1,1-dioxothian-4-yl)-1,2,4-oxadiazole-3-carboxylic acid
PubChem CID115045802
Molecular FormulaC8H10N2O5S
Molecular Weight246.24 g/mol
Exact Mass246.03
IUPAC Name5-(1,1-dioxothian-4-yl)-1,2,4-oxadiazole-3-carboxylic acid
SMILESO=C(O)c1noc(C2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C8H10N2O5S/c11-8(12)6-9-7(15-10-6)5-1-3-16(13,14)4-2-5/h5H,1-4H2,(H,11,12)
InChIKeyYMFUIMUNNZXRFP-UHFFFAOYSA-N
XLogP0.06
TPSA110.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(oxolan-3-yl)-1,2,4-oxadiazole-3-carboxylic acid
CID 63382908
5-(thiepan-4-yl)-1,2,4-oxadiazole-3-carboxylic acid
CID 165485101
5-piperidin-3-yl-1,2,4-oxadiazole-3-carboxylic acid
CID 112631757
5-(1,1-dioxothian-4-yl)-1H-1,2,4-triazole-3-carboxylic acid
CID 115045558
3-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115048591
3-(3-chloro-1,2,4-oxadiazol-5-yl)thiolane 1,1-dioxide
CID 112572058
N,N-dicyclohexyl-5-cyclopropyl-1,2,4-oxadiazole-3-carboxamide
CID 70678400
5-[2-(aminomethyl)cyclohexyl]-1,2,4-oxadiazole-3-carboxylic acid
CID 112631855
[2-(1,1-dioxothian-4-yl)-1,3-oxazol-4-yl]methanol
CID 115082131
5-(2-methoxycyclopropyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 165484650
5-(4-aminocyclopent-2-en-1-yl)-1,2,4-oxadiazole-3-carboxylic acid
CID 112631944
5-cyclopropyl-N-(methylaminomethyl)-1,2,4-oxadiazole-3-carboxamide
CID 146826444

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxothian-4-yl)-1,2,4-oxadiazole-3-carboxylic acid?
The IUPAC name of 5-(1,1-dioxothian-4-yl)-1,2,4-oxadiazole-3-carboxylic acid (CID 115045802) is 5-(1,1-dioxothian-4-yl)-1,2,4-oxadiazole-3-carboxylic acid.
What is the SMILES notation for 5-(1,1-dioxothian-4-yl)-1,2,4-oxadiazole-3-carboxylic acid?
The canonical SMILES for 5-(1,1-dioxothian-4-yl)-1,2,4-oxadiazole-3-carboxylic acid is O=C(O)c1noc(C2CCS(=O)(=O)CC2)n1.
What is the InChIKey of 5-(1,1-dioxothian-4-yl)-1,2,4-oxadiazole-3-carboxylic acid?
The InChIKey is YMFUIMUNNZXRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O5S/c11-8(12)6-9-7(15-10-6)5-1-3-16(13,14)4-2-5/h5H,1-4H2,(H,11,12).
What are the key properties of 5-(1,1-dioxothian-4-yl)-1,2,4-oxadiazole-3-carboxylic acid?
5-(1,1-dioxothian-4-yl)-1,2,4-oxadiazole-3-carboxylic acid has a molecular weight of 246.24 g/mol, XLogP of 0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxothian-4-yl)-1,2,4-oxadiazole-3-carboxylic acid is sourced from PubChem (CID 115045802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).