4-methyl-2-(4-methylthian-4-yl)-1,3-oxazole-5-carbaldehyde

C11H15NO2S — CID 115035108

IUPAC4-methyl-2-(4-methylthian-4-yl)-1,3-oxazole-5-carbaldehyde
SMILESCc1nc(C2(C)CCSCC2)oc1C=O
InChIInChI=1S/C11H15NO2S/c1-8-9(7-13)14-10(12-8)11(2)3-5-15-6-4-11/h7H,3-6H2,1-2H3
InChIKeyXHNHZWKJPXDKAU-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.58
Rot. Bonds2

About 4-methyl-2-(4-methylthian-4-yl)-1,3-oxazole-5-carbaldehyde

4-methyl-2-(4-methylthian-4-yl)-1,3-oxazole-5-carbaldehyde (PubChem CID 115035108) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 4-methyl-2-(4-methylthian-4-yl)-1,3-oxazole-5-carbaldehyde.

Molecular Properties

Compound Name4-methyl-2-(4-methylthian-4-yl)-1,3-oxazole-5-carbaldehyde
PubChem CID115035108
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name4-methyl-2-(4-methylthian-4-yl)-1,3-oxazole-5-carbaldehyde
SMILESCc1nc(C2(C)CCSCC2)oc1C=O
InChIInChI=1S/C11H15NO2S/c1-8-9(7-13)14-10(12-8)11(2)3-5-15-6-4-11/h7H,3-6H2,1-2H3
InChIKeyXHNHZWKJPXDKAU-UHFFFAOYSA-N
XLogP2.58
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-methylthian-4-yl)-1,3-oxazole-5-carbaldehyde?
The IUPAC name of 4-methyl-2-(4-methylthian-4-yl)-1,3-oxazole-5-carbaldehyde (CID 115035108) is 4-methyl-2-(4-methylthian-4-yl)-1,3-oxazole-5-carbaldehyde.
What is the SMILES notation for 4-methyl-2-(4-methylthian-4-yl)-1,3-oxazole-5-carbaldehyde?
The canonical SMILES for 4-methyl-2-(4-methylthian-4-yl)-1,3-oxazole-5-carbaldehyde is Cc1nc(C2(C)CCSCC2)oc1C=O.
What is the InChIKey of 4-methyl-2-(4-methylthian-4-yl)-1,3-oxazole-5-carbaldehyde?
The InChIKey is XHNHZWKJPXDKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-8-9(7-13)14-10(12-8)11(2)3-5-15-6-4-11/h7H,3-6H2,1-2H3.
What are the key properties of 4-methyl-2-(4-methylthian-4-yl)-1,3-oxazole-5-carbaldehyde?
4-methyl-2-(4-methylthian-4-yl)-1,3-oxazole-5-carbaldehyde has a molecular weight of 225.31 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-methylthian-4-yl)-1,3-oxazole-5-carbaldehyde is sourced from PubChem (CID 115035108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).