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

C8H10N2O3S — CID 81450171

IUPAC5-(2-methylthiolan-2-yl)-1,2,4-oxadiazole-3-carboxylic acid
SMILESCC1(c2nc(C(=O)O)no2)CCCS1
InChIInChI=1S/C8H10N2O3S/c1-8(3-2-4-14-8)7-9-5(6(11)12)10-13-7/h2-4H2,1H3,(H,11,12)
InChIKeyUXKLNACYXGFKHV-UHFFFAOYSA-N
MW214.25 g/mol
LogP1.51
Rot. Bonds2

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

5-(2-methylthiolan-2-yl)-1,2,4-oxadiazole-3-carboxylic acid (PubChem CID 81450171) has the molecular formula C8H10N2O3S and a molecular weight of 214.25 g/mol. Its IUPAC name is 5-(2-methylthiolan-2-yl)-1,2,4-oxadiazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-methylthiolan-2-yl)-1,2,4-oxadiazole-3-carboxylic acid
PubChem CID81450171
Molecular FormulaC8H10N2O3S
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC Name5-(2-methylthiolan-2-yl)-1,2,4-oxadiazole-3-carboxylic acid
SMILESCC1(c2nc(C(=O)O)no2)CCCS1
InChIInChI=1S/C8H10N2O3S/c1-8(3-2-4-14-8)7-9-5(6(11)12)10-13-7/h2-4H2,1H3,(H,11,12)
InChIKeyUXKLNACYXGFKHV-UHFFFAOYSA-N
XLogP1.51
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylthiolan-2-yl)-1,2,4-oxadiazole-3-carboxylic acid?
The IUPAC name of 5-(2-methylthiolan-2-yl)-1,2,4-oxadiazole-3-carboxylic acid (CID 81450171) is 5-(2-methylthiolan-2-yl)-1,2,4-oxadiazole-3-carboxylic acid.
What is the SMILES notation for 5-(2-methylthiolan-2-yl)-1,2,4-oxadiazole-3-carboxylic acid?
The canonical SMILES for 5-(2-methylthiolan-2-yl)-1,2,4-oxadiazole-3-carboxylic acid is CC1(c2nc(C(=O)O)no2)CCCS1.
What is the InChIKey of 5-(2-methylthiolan-2-yl)-1,2,4-oxadiazole-3-carboxylic acid?
The InChIKey is UXKLNACYXGFKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3S/c1-8(3-2-4-14-8)7-9-5(6(11)12)10-13-7/h2-4H2,1H3,(H,11,12).
What are the key properties of 5-(2-methylthiolan-2-yl)-1,2,4-oxadiazole-3-carboxylic acid?
5-(2-methylthiolan-2-yl)-1,2,4-oxadiazole-3-carboxylic acid has a molecular weight of 214.25 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylthiolan-2-yl)-1,2,4-oxadiazole-3-carboxylic acid is sourced from PubChem (CID 81450171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).