5-(thiolan-2-yl)-1,2-oxazole-4-carboxylic acid

C8H9NO3S — CID 105452041

IUPAC5-(thiolan-2-yl)-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1cnoc1C1CCCS1
InChIInChI=1S/C8H9NO3S/c10-8(11)5-4-9-12-7(5)6-2-1-3-13-6/h4,6H,1-3H2,(H,10,11)
InChIKeyCNVMBTKDAJAYRL-UHFFFAOYSA-N
MW199.23 g/mol
LogP1.94
Rot. Bonds2

About 5-(thiolan-2-yl)-1,2-oxazole-4-carboxylic acid

5-(thiolan-2-yl)-1,2-oxazole-4-carboxylic acid (PubChem CID 105452041) has the molecular formula C8H9NO3S and a molecular weight of 199.23 g/mol. Its IUPAC name is 5-(thiolan-2-yl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(thiolan-2-yl)-1,2-oxazole-4-carboxylic acid
PubChem CID105452041
Molecular FormulaC8H9NO3S
Molecular Weight199.23 g/mol
Exact Mass199.03
IUPAC Name5-(thiolan-2-yl)-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1cnoc1C1CCCS1
InChIInChI=1S/C8H9NO3S/c10-8(11)5-4-9-12-7(5)6-2-1-3-13-6/h4,6H,1-3H2,(H,10,11)
InChIKeyCNVMBTKDAJAYRL-UHFFFAOYSA-N
XLogP1.94
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(thiolan-2-yl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-(thiolan-2-yl)-1,2-oxazole-4-carboxylic acid (CID 105452041) is 5-(thiolan-2-yl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(thiolan-2-yl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(thiolan-2-yl)-1,2-oxazole-4-carboxylic acid is O=C(O)c1cnoc1C1CCCS1.
What is the InChIKey of 5-(thiolan-2-yl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is CNVMBTKDAJAYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3S/c10-8(11)5-4-9-12-7(5)6-2-1-3-13-6/h4,6H,1-3H2,(H,10,11).
What are the key properties of 5-(thiolan-2-yl)-1,2-oxazole-4-carboxylic acid?
5-(thiolan-2-yl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 199.23 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(thiolan-2-yl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 105452041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).