4-methyl-2-(oxiran-2-ylmethylsulfanyl)-1,3-oxazole

C7H9NO2S — CID 106922967

IUPAC4-methyl-2-(oxiran-2-ylmethylsulfanyl)-1,3-oxazole
SMILESCc1coc(SCC2CO2)n1
InChIInChI=1S/C7H9NO2S/c1-5-2-10-7(8-5)11-4-6-3-9-6/h2,6H,3-4H2,1H3
InChIKeyPBJOFLRELSXJMX-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.47
Rot. Bonds3

About 4-methyl-2-(oxiran-2-ylmethylsulfanyl)-1,3-oxazole

4-methyl-2-(oxiran-2-ylmethylsulfanyl)-1,3-oxazole (PubChem CID 106922967) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is 4-methyl-2-(oxiran-2-ylmethylsulfanyl)-1,3-oxazole.

Molecular Properties

Compound Name4-methyl-2-(oxiran-2-ylmethylsulfanyl)-1,3-oxazole
PubChem CID106922967
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name4-methyl-2-(oxiran-2-ylmethylsulfanyl)-1,3-oxazole
SMILESCc1coc(SCC2CO2)n1
InChIInChI=1S/C7H9NO2S/c1-5-2-10-7(8-5)11-4-6-3-9-6/h2,6H,3-4H2,1H3
InChIKeyPBJOFLRELSXJMX-UHFFFAOYSA-N
XLogP1.47
TPSA38.56 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 ≤ 51.47
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-methyl-2-(oxiran-2-ylmethylsulfanyl)-1,3-oxazole?
The IUPAC name of 4-methyl-2-(oxiran-2-ylmethylsulfanyl)-1,3-oxazole (CID 106922967) is 4-methyl-2-(oxiran-2-ylmethylsulfanyl)-1,3-oxazole.
What is the SMILES notation for 4-methyl-2-(oxiran-2-ylmethylsulfanyl)-1,3-oxazole?
The canonical SMILES for 4-methyl-2-(oxiran-2-ylmethylsulfanyl)-1,3-oxazole is Cc1coc(SCC2CO2)n1.
What is the InChIKey of 4-methyl-2-(oxiran-2-ylmethylsulfanyl)-1,3-oxazole?
The InChIKey is PBJOFLRELSXJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c1-5-2-10-7(8-5)11-4-6-3-9-6/h2,6H,3-4H2,1H3.
What are the key properties of 4-methyl-2-(oxiran-2-ylmethylsulfanyl)-1,3-oxazole?
4-methyl-2-(oxiran-2-ylmethylsulfanyl)-1,3-oxazole has a molecular weight of 171.22 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(oxiran-2-ylmethylsulfanyl)-1,3-oxazole is sourced from PubChem (CID 106922967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).