2-ethoxy-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoic acid

C8H12N2O4S — CID 63097737

IUPAC2-ethoxy-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoic acid
SMILESCCOC(CSc1nnc(C)o1)C(=O)O
InChIInChI=1S/C8H12N2O4S/c1-3-13-6(7(11)12)4-15-8-10-9-5(2)14-8/h6H,3-4H2,1-2H3,(H,11,12)
InChIKeyIEIZEIXXAZZRQS-UHFFFAOYSA-N
MW232.26 g/mol
LogP0.96
Rot. Bonds6

About 2-ethoxy-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoic acid

2-ethoxy-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoic acid (PubChem CID 63097737) has the molecular formula C8H12N2O4S and a molecular weight of 232.26 g/mol. Its IUPAC name is 2-ethoxy-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoic acid
PubChem CID63097737
Molecular FormulaC8H12N2O4S
Molecular Weight232.26 g/mol
Exact Mass232.05
IUPAC Name2-ethoxy-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoic acid
SMILESCCOC(CSc1nnc(C)o1)C(=O)O
InChIInChI=1S/C8H12N2O4S/c1-3-13-6(7(11)12)4-15-8-10-9-5(2)14-8/h6H,3-4H2,1-2H3,(H,11,12)
InChIKeyIEIZEIXXAZZRQS-UHFFFAOYSA-N
XLogP0.96
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoic acid (CID 63097737) is 2-ethoxy-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoic acid is CCOC(CSc1nnc(C)o1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoic acid?
The InChIKey is IEIZEIXXAZZRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4S/c1-3-13-6(7(11)12)4-15-8-10-9-5(2)14-8/h6H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 2-ethoxy-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoic acid?
2-ethoxy-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoic acid has a molecular weight of 232.26 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 63097737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).