ethane;3-methoxy-7-(trifluoromethyl)-2,3,4,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium;sulfane

C11H19F3NO2S+ — CID 142287664

IUPACethane;3-methoxy-7-(trifluoromethyl)-2,3,4,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium;sulfane
SMILESCC.COC1COC2C=C(C(F)(F)F)C=C[NH+]21.S
InChIInChI=1S/C9H10F3NO2.C2H6.H2S/c1-14-8-5-15-7-4-6(9(10,11)12)2-3-13(7)8;1-2;/h2-4,7-8H,5H2,1H3;1-2H3;1H2/p+1
InChIKeySJYDDVTXUPQBDR-UHFFFAOYSA-O
MW286.34 g/mol
LogP1.36
Rot. Bonds1

About ethane;3-methoxy-7-(trifluoromethyl)-2,3,4,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium;sulfane

ethane;3-methoxy-7-(trifluoromethyl)-2,3,4,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium;sulfane (PubChem CID 142287664) has the molecular formula C11H19F3NO2S+ and a molecular weight of 286.34 g/mol. Its IUPAC name is ethane;3-methoxy-7-(trifluoromethyl)-2,3,4,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium;sulfane.

Molecular Properties

Compound Nameethane;3-methoxy-7-(trifluoromethyl)-2,3,4,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium;sulfane
PubChem CID142287664
Molecular FormulaC11H19F3NO2S+
Molecular Weight286.34 g/mol
Exact Mass286.11
IUPAC Nameethane;3-methoxy-7-(trifluoromethyl)-2,3,4,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium;sulfane
SMILESCC.COC1COC2C=C(C(F)(F)F)C=C[NH+]21.S
InChIInChI=1S/C9H10F3NO2.C2H6.H2S/c1-14-8-5-15-7-4-6(9(10,11)12)2-3-13(7)8;1-2;/h2-4,7-8H,5H2,1H3;1-2H3;1H2/p+1
InChIKeySJYDDVTXUPQBDR-UHFFFAOYSA-O
XLogP1.36
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;3-methoxy-7-(trifluoromethyl)-2,3,4,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium;sulfane?
The IUPAC name of ethane;3-methoxy-7-(trifluoromethyl)-2,3,4,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium;sulfane (CID 142287664) is ethane;3-methoxy-7-(trifluoromethyl)-2,3,4,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium;sulfane.
What is the SMILES notation for ethane;3-methoxy-7-(trifluoromethyl)-2,3,4,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium;sulfane?
The canonical SMILES for ethane;3-methoxy-7-(trifluoromethyl)-2,3,4,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium;sulfane is CC.COC1COC2C=C(C(F)(F)F)C=C[NH+]21.S.
What is the InChIKey of ethane;3-methoxy-7-(trifluoromethyl)-2,3,4,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium;sulfane?
The InChIKey is SJYDDVTXUPQBDR-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H10F3NO2.C2H6.H2S/c1-14-8-5-15-7-4-6(9(10,11)12)2-3-13(7)8;1-2;/h2-4,7-8H,5H2,1H3;1-2H3;1H2/p+1.
What are the key properties of ethane;3-methoxy-7-(trifluoromethyl)-2,3,4,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium;sulfane?
ethane;3-methoxy-7-(trifluoromethyl)-2,3,4,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium;sulfane has a molecular weight of 286.34 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methoxy-7-(trifluoromethyl)-2,3,4,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium;sulfane is sourced from PubChem (CID 142287664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).