3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid

C8H10N2O5S — CID 115081735

IUPAC3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid
SMILESO=C(O)c1nc(CC2CCCS2(=O)=O)no1
InChIInChI=1S/C8H10N2O5S/c11-8(12)7-9-6(10-15-7)4-5-2-1-3-16(5,13)14/h5H,1-4H2,(H,11,12)
InChIKeyJYXRLASLTOXSHA-UHFFFAOYSA-N
MW246.24 g/mol
LogP-0.11
Rot. Bonds3

About 3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid

3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid (PubChem CID 115081735) has the molecular formula C8H10N2O5S and a molecular weight of 246.24 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid
PubChem CID115081735
Molecular FormulaC8H10N2O5S
Molecular Weight246.24 g/mol
Exact Mass246.03
IUPAC Name3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid
SMILESO=C(O)c1nc(CC2CCCS2(=O)=O)no1
InChIInChI=1S/C8H10N2O5S/c11-8(12)7-9-6(10-15-7)4-5-2-1-3-16(5,13)14/h5H,1-4H2,(H,11,12)
InChIKeyJYXRLASLTOXSHA-UHFFFAOYSA-N
XLogP-0.11
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 ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 115079955
[3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanol
CID 115079966
2-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid
CID 115078447
1-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one
CID 115078149
1-[3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 115081413
2-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 115078218
1-[3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 115081152
3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxylic acid
CID 115081751
2-[(5-piperidin-2-yl-1,2,4-oxadiazol-3-yl)methyl]thiane 1,1-dioxide
CID 115080807
1-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanone
CID 115078307
2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]acetic acid
CID 115083178
1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 115080050

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid?
The IUPAC name of 3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid (CID 115081735) is 3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid.
What is the SMILES notation for 3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid?
The canonical SMILES for 3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid is O=C(O)c1nc(CC2CCCS2(=O)=O)no1.
What is the InChIKey of 3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid?
The InChIKey is JYXRLASLTOXSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O5S/c11-8(12)7-9-6(10-15-7)4-5-2-1-3-16(5,13)14/h5H,1-4H2,(H,11,12).
What are the key properties of 3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid?
3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid has a molecular weight of 246.24 g/mol, XLogP of -0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid is sourced from PubChem (CID 115081735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).