5-(thian-2-ylmethyl)-1,2,4-oxadiazole-3-carboxylic acid

C9H12N2O3S — CID 115078441

IUPAC5-(thian-2-ylmethyl)-1,2,4-oxadiazole-3-carboxylic acid
SMILESO=C(O)c1noc(CC2CCCCS2)n1
InChIInChI=1S/C9H12N2O3S/c12-9(13)8-10-7(14-11-8)5-6-3-1-2-4-15-6/h6H,1-5H2,(H,12,13)
InChIKeyCGOJZYIRUBAQPI-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.60
Rot. Bonds3

About 5-(thian-2-ylmethyl)-1,2,4-oxadiazole-3-carboxylic acid

5-(thian-2-ylmethyl)-1,2,4-oxadiazole-3-carboxylic acid (PubChem CID 115078441) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 5-(thian-2-ylmethyl)-1,2,4-oxadiazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(thian-2-ylmethyl)-1,2,4-oxadiazole-3-carboxylic acid
PubChem CID115078441
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name5-(thian-2-ylmethyl)-1,2,4-oxadiazole-3-carboxylic acid
SMILESO=C(O)c1noc(CC2CCCCS2)n1
InChIInChI=1S/C9H12N2O3S/c12-9(13)8-10-7(14-11-8)5-6-3-1-2-4-15-6/h6H,1-5H2,(H,12,13)
InChIKeyCGOJZYIRUBAQPI-UHFFFAOYSA-N
XLogP1.60
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(cyclopentylmethyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 63382576
3-[5-(thian-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115078455
2-(thian-2-ylmethyl)-1,3-oxazole-4-carboxylic acid
CID 115083332
5-[(1-ethylpiperidin-2-yl)methyl]-1,2,4-oxadiazole-3-carboxylic acid
CID 115078444
5-[[(1S,2S)-2-cyclopropylcyclopropyl]methyl]-1,2,4-oxadiazole-3-carboxylic acid
CID 165484639
5-[(1-aminocyclohexyl)methyl]-1,2,4-oxadiazole-3-carboxylic acid
CID 112631985
N-methyl-3-[5-(thiolan-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 115078245
[5-(thian-2-ylmethyl)-1,2-oxazol-3-yl]methanamine
CID 115094147
[2-(thian-2-ylmethyl)-1,3-oxazol-4-yl]methanamine
CID 115083265
5-(methylaminomethyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 55252728
1-[5-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanone
CID 115078131
2-(thiolan-2-ylmethyl)-1,3-thiazole-5-carboxylic acid
CID 115090879

Frequently Asked Questions

What is the IUPAC name of 5-(thian-2-ylmethyl)-1,2,4-oxadiazole-3-carboxylic acid?
The IUPAC name of 5-(thian-2-ylmethyl)-1,2,4-oxadiazole-3-carboxylic acid (CID 115078441) is 5-(thian-2-ylmethyl)-1,2,4-oxadiazole-3-carboxylic acid.
What is the SMILES notation for 5-(thian-2-ylmethyl)-1,2,4-oxadiazole-3-carboxylic acid?
The canonical SMILES for 5-(thian-2-ylmethyl)-1,2,4-oxadiazole-3-carboxylic acid is O=C(O)c1noc(CC2CCCCS2)n1.
What is the InChIKey of 5-(thian-2-ylmethyl)-1,2,4-oxadiazole-3-carboxylic acid?
The InChIKey is CGOJZYIRUBAQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c12-9(13)8-10-7(14-11-8)5-6-3-1-2-4-15-6/h6H,1-5H2,(H,12,13).
What are the key properties of 5-(thian-2-ylmethyl)-1,2,4-oxadiazole-3-carboxylic acid?
5-(thian-2-ylmethyl)-1,2,4-oxadiazole-3-carboxylic acid has a molecular weight of 228.27 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(thian-2-ylmethyl)-1,2,4-oxadiazole-3-carboxylic acid is sourced from PubChem (CID 115078441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).