ethyl 3-(4-methylphenyl)-5H-1,2,4-oxathiazole-5-carboxylate

C12H13NO3S — CID 68556871

IUPACethyl 3-(4-methylphenyl)-5H-1,2,4-oxathiazole-5-carboxylate
SMILESCCOC(=O)C1N=C(c2ccc(C)cc2)SO1
InChIInChI=1S/C12H13NO3S/c1-3-15-12(14)10-13-11(17-16-10)9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3
InChIKeyKAHCEBUKRJMOLB-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.31
Rot. Bonds3

About ethyl 3-(4-methylphenyl)-5H-1,2,4-oxathiazole-5-carboxylate

ethyl 3-(4-methylphenyl)-5H-1,2,4-oxathiazole-5-carboxylate (PubChem CID 68556871) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is ethyl 3-(4-methylphenyl)-5H-1,2,4-oxathiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methylphenyl)-5H-1,2,4-oxathiazole-5-carboxylate
PubChem CID68556871
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Nameethyl 3-(4-methylphenyl)-5H-1,2,4-oxathiazole-5-carboxylate
SMILESCCOC(=O)C1N=C(c2ccc(C)cc2)SO1
InChIInChI=1S/C12H13NO3S/c1-3-15-12(14)10-13-11(17-16-10)9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3
InChIKeyKAHCEBUKRJMOLB-UHFFFAOYSA-N
XLogP2.31
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylphenyl)-5H-1,2,4-oxathiazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-methylphenyl)-5H-1,2,4-oxathiazole-5-carboxylate (CID 68556871) is ethyl 3-(4-methylphenyl)-5H-1,2,4-oxathiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-methylphenyl)-5H-1,2,4-oxathiazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-methylphenyl)-5H-1,2,4-oxathiazole-5-carboxylate is CCOC(=O)C1N=C(c2ccc(C)cc2)SO1.
What is the InChIKey of ethyl 3-(4-methylphenyl)-5H-1,2,4-oxathiazole-5-carboxylate?
The InChIKey is KAHCEBUKRJMOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-3-15-12(14)10-13-11(17-16-10)9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-methylphenyl)-5H-1,2,4-oxathiazole-5-carboxylate?
ethyl 3-(4-methylphenyl)-5H-1,2,4-oxathiazole-5-carboxylate has a molecular weight of 251.31 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylphenyl)-5H-1,2,4-oxathiazole-5-carboxylate is sourced from PubChem (CID 68556871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).