2-(1,2-oxazol-3-yl)ethanethioic S-acid

C5H5NO2S — CID 21326229

IUPAC2-(1,2-oxazol-3-yl)ethanethioic S-acid
SMILESO=C(S)Cc1ccon1
InChIInChI=1S/C5H5NO2S/c7-5(9)3-4-1-2-8-6-4/h1-2H,3H2,(H,7,9)
InChIKeyRCMUXOYZPXPYHU-UHFFFAOYSA-N
MW143.17 g/mol
LogP0.67
Rot. Bonds2

About 2-(1,2-oxazol-3-yl)ethanethioic S-acid

2-(1,2-oxazol-3-yl)ethanethioic S-acid (PubChem CID 21326229) has the molecular formula C5H5NO2S and a molecular weight of 143.17 g/mol. Its IUPAC name is 2-(1,2-oxazol-3-yl)ethanethioic S-acid.

Molecular Properties

Compound Name2-(1,2-oxazol-3-yl)ethanethioic S-acid
PubChem CID21326229
Molecular FormulaC5H5NO2S
Molecular Weight143.17 g/mol
Exact Mass143.00
IUPAC Name2-(1,2-oxazol-3-yl)ethanethioic S-acid
SMILESO=C(S)Cc1ccon1
InChIInChI=1S/C5H5NO2S/c7-5(9)3-4-1-2-8-6-4/h1-2H,3H2,(H,7,9)
InChIKeyRCMUXOYZPXPYHU-UHFFFAOYSA-N
XLogP0.67
TPSA43.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.17
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-oxazol-3-yl)ethanethioic S-acid?
The IUPAC name of 2-(1,2-oxazol-3-yl)ethanethioic S-acid (CID 21326229) is 2-(1,2-oxazol-3-yl)ethanethioic S-acid.
What is the SMILES notation for 2-(1,2-oxazol-3-yl)ethanethioic S-acid?
The canonical SMILES for 2-(1,2-oxazol-3-yl)ethanethioic S-acid is O=C(S)Cc1ccon1.
What is the InChIKey of 2-(1,2-oxazol-3-yl)ethanethioic S-acid?
The InChIKey is RCMUXOYZPXPYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO2S/c7-5(9)3-4-1-2-8-6-4/h1-2H,3H2,(H,7,9).
What are the key properties of 2-(1,2-oxazol-3-yl)ethanethioic S-acid?
2-(1,2-oxazol-3-yl)ethanethioic S-acid has a molecular weight of 143.17 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-oxazol-3-yl)ethanethioic S-acid is sourced from PubChem (CID 21326229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).