3-[2-(oxiran-2-yl)ethyl]-1,3-thiazol-2-one

C7H9NO2S — CID 130575476

IUPAC3-[2-(oxiran-2-yl)ethyl]-1,3-thiazol-2-one
SMILESO=c1sccn1CCC1CO1
InChIInChI=1S/C7H9NO2S/c9-7-8(3-4-11-7)2-1-6-5-10-6/h3-4,6H,1-2,5H2
InChIKeyHRIDNDXKDIPDOI-UHFFFAOYSA-N
MW171.22 g/mol
LogP0.70
Rot. Bonds3

About 3-[2-(oxiran-2-yl)ethyl]-1,3-thiazol-2-one

3-[2-(oxiran-2-yl)ethyl]-1,3-thiazol-2-one (PubChem CID 130575476) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is 3-[2-(oxiran-2-yl)ethyl]-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[2-(oxiran-2-yl)ethyl]-1,3-thiazol-2-one
PubChem CID130575476
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name3-[2-(oxiran-2-yl)ethyl]-1,3-thiazol-2-one
SMILESO=c1sccn1CCC1CO1
InChIInChI=1S/C7H9NO2S/c9-7-8(3-4-11-7)2-1-6-5-10-6/h3-4,6H,1-2,5H2
InChIKeyHRIDNDXKDIPDOI-UHFFFAOYSA-N
XLogP0.70
TPSA34.53 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 ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-(Oxiran-2-ylmethyl)-1,3-thiazol-2-one
CID 63312927
3-(4-Methoxybutyl)-1,3-thiazol-2-one
CID 115749775
3-[[(2S)-oxiran-2-yl]methyl]-1,3-thiazol-2-one
CID 130493068

Frequently Asked Questions

What is the IUPAC name of 3-[2-(oxiran-2-yl)ethyl]-1,3-thiazol-2-one?
The IUPAC name of 3-[2-(oxiran-2-yl)ethyl]-1,3-thiazol-2-one (CID 130575476) is 3-[2-(oxiran-2-yl)ethyl]-1,3-thiazol-2-one.
What is the SMILES notation for 3-[2-(oxiran-2-yl)ethyl]-1,3-thiazol-2-one?
The canonical SMILES for 3-[2-(oxiran-2-yl)ethyl]-1,3-thiazol-2-one is O=c1sccn1CCC1CO1.
What is the InChIKey of 3-[2-(oxiran-2-yl)ethyl]-1,3-thiazol-2-one?
The InChIKey is HRIDNDXKDIPDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c9-7-8(3-4-11-7)2-1-6-5-10-6/h3-4,6H,1-2,5H2.
What are the key properties of 3-[2-(oxiran-2-yl)ethyl]-1,3-thiazol-2-one?
3-[2-(oxiran-2-yl)ethyl]-1,3-thiazol-2-one has a molecular weight of 171.22 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(oxiran-2-yl)ethyl]-1,3-thiazol-2-one is sourced from PubChem (CID 130575476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).