ethyl 6-(trifluoromethyl)-2,3-dihydro-1,4-oxathiine-5-carboxylate

C8H9F3O3S — CID 15836538

IUPACethyl 6-(trifluoromethyl)-2,3-dihydro-1,4-oxathiine-5-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)OCCS1
InChIInChI=1S/C8H9F3O3S/c1-2-13-7(12)5-6(8(9,10)11)14-3-4-15-5/h2-4H2,1H3
InChIKeyYWIMWQSOMMWRMU-UHFFFAOYSA-N
MW242.22 g/mol
LogP2.09
Rot. Bonds2

About ethyl 6-(trifluoromethyl)-2,3-dihydro-1,4-oxathiine-5-carboxylate

ethyl 6-(trifluoromethyl)-2,3-dihydro-1,4-oxathiine-5-carboxylate (PubChem CID 15836538) has the molecular formula C8H9F3O3S and a molecular weight of 242.22 g/mol. Its IUPAC name is ethyl 6-(trifluoromethyl)-2,3-dihydro-1,4-oxathiine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(trifluoromethyl)-2,3-dihydro-1,4-oxathiine-5-carboxylate
PubChem CID15836538
Molecular FormulaC8H9F3O3S
Molecular Weight242.22 g/mol
Exact Mass242.02
IUPAC Nameethyl 6-(trifluoromethyl)-2,3-dihydro-1,4-oxathiine-5-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)OCCS1
InChIInChI=1S/C8H9F3O3S/c1-2-13-7(12)5-6(8(9,10)11)14-3-4-15-5/h2-4H2,1H3
InChIKeyYWIMWQSOMMWRMU-UHFFFAOYSA-N
XLogP2.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(trifluoromethyl)-2,3-dihydro-1,4-oxathiine-5-carboxylate?
The IUPAC name of ethyl 6-(trifluoromethyl)-2,3-dihydro-1,4-oxathiine-5-carboxylate (CID 15836538) is ethyl 6-(trifluoromethyl)-2,3-dihydro-1,4-oxathiine-5-carboxylate.
What is the SMILES notation for ethyl 6-(trifluoromethyl)-2,3-dihydro-1,4-oxathiine-5-carboxylate?
The canonical SMILES for ethyl 6-(trifluoromethyl)-2,3-dihydro-1,4-oxathiine-5-carboxylate is CCOC(=O)C1=C(C(F)(F)F)OCCS1.
What is the InChIKey of ethyl 6-(trifluoromethyl)-2,3-dihydro-1,4-oxathiine-5-carboxylate?
The InChIKey is YWIMWQSOMMWRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O3S/c1-2-13-7(12)5-6(8(9,10)11)14-3-4-15-5/h2-4H2,1H3.
What are the key properties of ethyl 6-(trifluoromethyl)-2,3-dihydro-1,4-oxathiine-5-carboxylate?
ethyl 6-(trifluoromethyl)-2,3-dihydro-1,4-oxathiine-5-carboxylate has a molecular weight of 242.22 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(trifluoromethyl)-2,3-dihydro-1,4-oxathiine-5-carboxylate is sourced from PubChem (CID 15836538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).