4,5-dimethyl-3-(oxiran-2-ylmethyl)-1,3-thiazol-2-one

C8H11NO2S — CID 63312242

IUPAC4,5-dimethyl-3-(oxiran-2-ylmethyl)-1,3-thiazol-2-one
SMILESCc1sc(=O)n(CC2CO2)c1C
InChIInChI=1S/C8H11NO2S/c1-5-6(2)12-8(10)9(5)3-7-4-11-7/h7H,3-4H2,1-2H3
InChIKeyRDLUFOUCMIMPNI-UHFFFAOYSA-N
MW185.25 g/mol
LogP0.93
Rot. Bonds2

About 4,5-dimethyl-3-(oxiran-2-ylmethyl)-1,3-thiazol-2-one

4,5-dimethyl-3-(oxiran-2-ylmethyl)-1,3-thiazol-2-one (PubChem CID 63312242) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is 4,5-dimethyl-3-(oxiran-2-ylmethyl)-1,3-thiazol-2-one.

Molecular Properties

Compound Name4,5-dimethyl-3-(oxiran-2-ylmethyl)-1,3-thiazol-2-one
PubChem CID63312242
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Name4,5-dimethyl-3-(oxiran-2-ylmethyl)-1,3-thiazol-2-one
SMILESCc1sc(=O)n(CC2CO2)c1C
InChIInChI=1S/C8H11NO2S/c1-5-6(2)12-8(10)9(5)3-7-4-11-7/h7H,3-4H2,1-2H3
InChIKeyRDLUFOUCMIMPNI-UHFFFAOYSA-N
XLogP0.93
TPSA34.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.93
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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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3-(oxiran-2-ylmethyl)-1,3-thiazol-2-one?
The IUPAC name of 4,5-dimethyl-3-(oxiran-2-ylmethyl)-1,3-thiazol-2-one (CID 63312242) is 4,5-dimethyl-3-(oxiran-2-ylmethyl)-1,3-thiazol-2-one.
What is the SMILES notation for 4,5-dimethyl-3-(oxiran-2-ylmethyl)-1,3-thiazol-2-one?
The canonical SMILES for 4,5-dimethyl-3-(oxiran-2-ylmethyl)-1,3-thiazol-2-one is Cc1sc(=O)n(CC2CO2)c1C.
What is the InChIKey of 4,5-dimethyl-3-(oxiran-2-ylmethyl)-1,3-thiazol-2-one?
The InChIKey is RDLUFOUCMIMPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S/c1-5-6(2)12-8(10)9(5)3-7-4-11-7/h7H,3-4H2,1-2H3.
What are the key properties of 4,5-dimethyl-3-(oxiran-2-ylmethyl)-1,3-thiazol-2-one?
4,5-dimethyl-3-(oxiran-2-ylmethyl)-1,3-thiazol-2-one has a molecular weight of 185.25 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3-(oxiran-2-ylmethyl)-1,3-thiazol-2-one is sourced from PubChem (CID 63312242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).