O-ethyl 2-(1,2-oxazol-3-yl)ethanethioate

C7H9NO2S — CID 54525775

IUPACO-ethyl 2-(1,2-oxazol-3-yl)ethanethioate
SMILESCCOC(=S)Cc1ccon1
InChIInChI=1S/C7H9NO2S/c1-2-9-7(11)5-6-3-4-10-8-6/h3-4H,2,5H2,1H3
InChIKeyYSZVIGGUTUTHEK-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.58
Rot. Bonds3

About O-ethyl 2-(1,2-oxazol-3-yl)ethanethioate

O-ethyl 2-(1,2-oxazol-3-yl)ethanethioate (PubChem CID 54525775) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is O-ethyl 2-(1,2-oxazol-3-yl)ethanethioate.

Molecular Properties

Compound NameO-ethyl 2-(1,2-oxazol-3-yl)ethanethioate
PubChem CID54525775
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC NameO-ethyl 2-(1,2-oxazol-3-yl)ethanethioate
SMILESCCOC(=S)Cc1ccon1
InChIInChI=1S/C7H9NO2S/c1-2-9-7(11)5-6-3-4-10-8-6/h3-4H,2,5H2,1H3
InChIKeyYSZVIGGUTUTHEK-UHFFFAOYSA-N
XLogP1.58
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze O-ethyl 2-(1,2-oxazol-3-yl)ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 13042083
CID 13042083
CID 54530476
CID 54530476
CID 12529300
CID 12529300
CID 17997979
CID 17997979
CID 12428067
CID 12428067
CID 123241239
CID 123241239
CID 12529661
CID 12529661
CID 134994287
CID 134994287
CID 45099106
CID 45099106
CID 21092928
CID 21092928
CID 21326225
CID 21326225
CID 21326229
CID 21326229

Frequently Asked Questions

What is the IUPAC name of O-ethyl 2-(1,2-oxazol-3-yl)ethanethioate?
The IUPAC name of O-ethyl 2-(1,2-oxazol-3-yl)ethanethioate (CID 54525775) is O-ethyl 2-(1,2-oxazol-3-yl)ethanethioate.
What is the SMILES notation for O-ethyl 2-(1,2-oxazol-3-yl)ethanethioate?
The canonical SMILES for O-ethyl 2-(1,2-oxazol-3-yl)ethanethioate is CCOC(=S)Cc1ccon1.
What is the InChIKey of O-ethyl 2-(1,2-oxazol-3-yl)ethanethioate?
The InChIKey is YSZVIGGUTUTHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c1-2-9-7(11)5-6-3-4-10-8-6/h3-4H,2,5H2,1H3.
What are the key properties of O-ethyl 2-(1,2-oxazol-3-yl)ethanethioate?
O-ethyl 2-(1,2-oxazol-3-yl)ethanethioate has a molecular weight of 171.22 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2-(1,2-oxazol-3-yl)ethanethioate is sourced from PubChem (CID 54525775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).