ethyl (2R,3S)-2-hydroxy-2-(trifluoromethyl)-1,4-oxathiane-3-carboxylate

C8H11F3O4S — CID 11139839

IUPACethyl (2R,3S)-2-hydroxy-2-(trifluoromethyl)-1,4-oxathiane-3-carboxylate
SMILESCCOC(=O)[C@H]1SCCO[C@]1(O)C(F)(F)F
InChIInChI=1S/C8H11F3O4S/c1-2-14-6(12)5-7(13,8(9,10)11)15-3-4-16-5/h5,13H,2-4H2,1H3/t5-,7+/m1/s1
InChIKeyONMZUTJTWRMCFP-VDTYLAMSSA-N
MW260.23 g/mol
LogP0.93
Rot. Bonds2

About ethyl (2R,3S)-2-hydroxy-2-(trifluoromethyl)-1,4-oxathiane-3-carboxylate

ethyl (2R,3S)-2-hydroxy-2-(trifluoromethyl)-1,4-oxathiane-3-carboxylate (PubChem CID 11139839) has the molecular formula C8H11F3O4S and a molecular weight of 260.23 g/mol. Its IUPAC name is ethyl (2R,3S)-2-hydroxy-2-(trifluoromethyl)-1,4-oxathiane-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-2-hydroxy-2-(trifluoromethyl)-1,4-oxathiane-3-carboxylate
PubChem CID11139839
Molecular FormulaC8H11F3O4S
Molecular Weight260.23 g/mol
Exact Mass260.03
IUPAC Nameethyl (2R,3S)-2-hydroxy-2-(trifluoromethyl)-1,4-oxathiane-3-carboxylate
SMILESCCOC(=O)[C@H]1SCCO[C@]1(O)C(F)(F)F
InChIInChI=1S/C8H11F3O4S/c1-2-14-6(12)5-7(13,8(9,10)11)15-3-4-16-5/h5,13H,2-4H2,1H3/t5-,7+/m1/s1
InChIKeyONMZUTJTWRMCFP-VDTYLAMSSA-N
XLogP0.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-2-hydroxy-2-(trifluoromethyl)-1,4-oxathiane-3-carboxylate?
The IUPAC name of ethyl (2R,3S)-2-hydroxy-2-(trifluoromethyl)-1,4-oxathiane-3-carboxylate (CID 11139839) is ethyl (2R,3S)-2-hydroxy-2-(trifluoromethyl)-1,4-oxathiane-3-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-2-hydroxy-2-(trifluoromethyl)-1,4-oxathiane-3-carboxylate?
The canonical SMILES for ethyl (2R,3S)-2-hydroxy-2-(trifluoromethyl)-1,4-oxathiane-3-carboxylate is CCOC(=O)[C@H]1SCCO[C@]1(O)C(F)(F)F.
What is the InChIKey of ethyl (2R,3S)-2-hydroxy-2-(trifluoromethyl)-1,4-oxathiane-3-carboxylate?
The InChIKey is ONMZUTJTWRMCFP-VDTYLAMSSA-N. The full InChI is InChI=1S/C8H11F3O4S/c1-2-14-6(12)5-7(13,8(9,10)11)15-3-4-16-5/h5,13H,2-4H2,1H3/t5-,7+/m1/s1.
What are the key properties of ethyl (2R,3S)-2-hydroxy-2-(trifluoromethyl)-1,4-oxathiane-3-carboxylate?
ethyl (2R,3S)-2-hydroxy-2-(trifluoromethyl)-1,4-oxathiane-3-carboxylate has a molecular weight of 260.23 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-2-hydroxy-2-(trifluoromethyl)-1,4-oxathiane-3-carboxylate is sourced from PubChem (CID 11139839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).