3,8-dimethoxy-2,3,4,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium;ethane;sulfane

C11H22NO3S+ — CID 142287652

IUPAC3,8-dimethoxy-2,3,4,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium;ethane;sulfane
SMILESCC.COC1=CC=C[NH+]2C(OC)COC12.S
InChIInChI=1S/C9H13NO3.C2H6.H2S/c1-11-7-4-3-5-10-8(12-2)6-13-9(7)10;1-2;/h3-5,8-9H,6H2,1-2H3;1-2H3;1H2/p+1
InChIKeyGQQBRJHOWCWEIG-UHFFFAOYSA-O
MW248.37 g/mol
LogP0.40
Rot. Bonds2

About 3,8-dimethoxy-2,3,4,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium;ethane;sulfane

3,8-dimethoxy-2,3,4,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium;ethane;sulfane (PubChem CID 142287652) has the molecular formula C11H22NO3S+ and a molecular weight of 248.37 g/mol. Its IUPAC name is 3,8-dimethoxy-2,3,4,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium;ethane;sulfane.

Molecular Properties

Compound Name3,8-dimethoxy-2,3,4,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium;ethane;sulfane
PubChem CID142287652
Molecular FormulaC11H22NO3S+
Molecular Weight248.37 g/mol
Exact Mass248.13
IUPAC Name3,8-dimethoxy-2,3,4,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium;ethane;sulfane
SMILESCC.COC1=CC=C[NH+]2C(OC)COC12.S
InChIInChI=1S/C9H13NO3.C2H6.H2S/c1-11-7-4-3-5-10-8(12-2)6-13-9(7)10;1-2;/h3-5,8-9H,6H2,1-2H3;1-2H3;1H2/p+1
InChIKeyGQQBRJHOWCWEIG-UHFFFAOYSA-O
XLogP0.40
TPSA32.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,8-dimethoxy-2,3,4,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium;ethane;sulfane with MolForge

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Related Compounds

Ethane;3-methoxy-7-(trifluoromethyl)-2,3,4,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium;sulfane
CID 142287664
3,8-dimethoxy-3,8a-dihydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 134277947
Ethane;3-methoxy-2,3,4,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium
CID 142287669
ethane;(4E,5E)-4-ethylidene-2-methyl-5-prop-2-enylidene-1,3-oxazolidine
CID 142971050
(3E)-N-ethenyl-3-ethylidene-1,4-dioxan-2-amine;(3Z)-penta-1,3-diene
CID 145633493
2-Ethoxy-3-propoxy-1,2-dihydropyridine
CID 173058117
2,3-Diethoxy-1,2-dihydropyridine
CID 173058163

Frequently Asked Questions

What is the IUPAC name of 3,8-dimethoxy-2,3,4,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium;ethane;sulfane?
The IUPAC name of 3,8-dimethoxy-2,3,4,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium;ethane;sulfane (CID 142287652) is 3,8-dimethoxy-2,3,4,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium;ethane;sulfane.
What is the SMILES notation for 3,8-dimethoxy-2,3,4,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium;ethane;sulfane?
The canonical SMILES for 3,8-dimethoxy-2,3,4,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium;ethane;sulfane is CC.COC1=CC=C[NH+]2C(OC)COC12.S.
What is the InChIKey of 3,8-dimethoxy-2,3,4,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium;ethane;sulfane?
The InChIKey is GQQBRJHOWCWEIG-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H13NO3.C2H6.H2S/c1-11-7-4-3-5-10-8(12-2)6-13-9(7)10;1-2;/h3-5,8-9H,6H2,1-2H3;1-2H3;1H2/p+1.
What are the key properties of 3,8-dimethoxy-2,3,4,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium;ethane;sulfane?
3,8-dimethoxy-2,3,4,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium;ethane;sulfane has a molecular weight of 248.37 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethoxy-2,3,4,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium;ethane;sulfane is sourced from PubChem (CID 142287652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).