4,6-dimethylspiro[1,3-dioxane-2,4'-thieno[2,3-a]indolizin-5-ium]

C15H16NO2S+ — CID 58113594

IUPAC4,6-dimethylspiro[1,3-dioxane-2,4'-thieno[2,3-a]indolizin-5-ium]
SMILESCC1CC(C)OC2(O1)c1ccsc1-c1cccc[n+]12
InChIInChI=1S/C15H16NO2S/c1-10-9-11(2)18-15(17-10)12-6-8-19-14(12)13-5-3-4-7-16(13)15/h3-8,10-11H,9H2,1-2H3/q+1
InChIKeyJAVGVWZGBHBWOE-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.89
Rot. Bonds

About 4,6-dimethylspiro[1,3-dioxane-2,4'-thieno[2,3-a]indolizin-5-ium]

4,6-dimethylspiro[1,3-dioxane-2,4'-thieno[2,3-a]indolizin-5-ium] (PubChem CID 58113594) has the molecular formula C15H16NO2S+ and a molecular weight of 274.36 g/mol. Its IUPAC name is 4,6-dimethylspiro[1,3-dioxane-2,4'-thieno[2,3-a]indolizin-5-ium].

Molecular Properties

Compound Name4,6-dimethylspiro[1,3-dioxane-2,4'-thieno[2,3-a]indolizin-5-ium]
PubChem CID58113594
Molecular FormulaC15H16NO2S+
Molecular Weight274.36 g/mol
Exact Mass274.09
IUPAC Name4,6-dimethylspiro[1,3-dioxane-2,4'-thieno[2,3-a]indolizin-5-ium]
SMILESCC1CC(C)OC2(O1)c1ccsc1-c1cccc[n+]12
InChIInChI=1S/C15H16NO2S/c1-10-9-11(2)18-15(17-10)12-6-8-19-14(12)13-5-3-4-7-16(13)15/h3-8,10-11H,9H2,1-2H3/q+1
InChIKeyJAVGVWZGBHBWOE-UHFFFAOYSA-N
XLogP2.89
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4,6-dimethylspiro[1,3-dioxane-2,4'-thieno[2,3-a]indolizin-5-ium] with MolForge

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Related Compounds

(3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97460628
5-(1,4-Dioxaspiro[4.5]decan-3-yl)thieno[2,3-c]pyridine
CID 155517408
5-Methyl-2-(7,7'-spirobi[4,5-dihydrothieno[2,3-c]pyran]-2'-yl)pyridine
CID 134843515
2-[3-[(1S)-1-methoxy-3-phenylpropyl]thiophen-2-yl]pyridine
CID 134957934
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-(2-pyridin-2-ylthiophen-3-yl)oxan-2-yl]methyl acetate
CID 138964325
4-Methylthieno[2,3-a]indolizin-5-ium-4-ol
CID 166448916
N-methyl-1-(3-methylpyridin-2-yl)-N-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}methanamine
CID 50963060
2-Heptyl-5-[5-(5-propyl-1,3-dioxan-2-yl)thiophen-2-yl]pyridine
CID 20206703
5-[5-(5-Heptyl-1,3-dioxan-2-yl)thiophen-2-yl]-2-propylpyridine
CID 20206709
5-[5-(5-Butyl-1,3-dioxan-2-yl)thiophen-2-yl]-2-pentylpyridine
CID 20206713
5-[5-(5-Butyl-1,3-dioxan-2-yl)thiophen-2-yl]-2-heptylpyridine
CID 20206723
2-Heptyl-5-[5-(5-heptyl-1,3-dioxan-2-yl)thiophen-2-yl]pyridine
CID 20206728

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethylspiro[1,3-dioxane-2,4'-thieno[2,3-a]indolizin-5-ium]?
The IUPAC name of 4,6-dimethylspiro[1,3-dioxane-2,4'-thieno[2,3-a]indolizin-5-ium] (CID 58113594) is 4,6-dimethylspiro[1,3-dioxane-2,4'-thieno[2,3-a]indolizin-5-ium].
What is the SMILES notation for 4,6-dimethylspiro[1,3-dioxane-2,4'-thieno[2,3-a]indolizin-5-ium]?
The canonical SMILES for 4,6-dimethylspiro[1,3-dioxane-2,4'-thieno[2,3-a]indolizin-5-ium] is CC1CC(C)OC2(O1)c1ccsc1-c1cccc[n+]12.
What is the InChIKey of 4,6-dimethylspiro[1,3-dioxane-2,4'-thieno[2,3-a]indolizin-5-ium]?
The InChIKey is JAVGVWZGBHBWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16NO2S/c1-10-9-11(2)18-15(17-10)12-6-8-19-14(12)13-5-3-4-7-16(13)15/h3-8,10-11H,9H2,1-2H3/q+1.
What are the key properties of 4,6-dimethylspiro[1,3-dioxane-2,4'-thieno[2,3-a]indolizin-5-ium]?
4,6-dimethylspiro[1,3-dioxane-2,4'-thieno[2,3-a]indolizin-5-ium] has a molecular weight of 274.36 g/mol, XLogP of 2.89, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethylspiro[1,3-dioxane-2,4'-thieno[2,3-a]indolizin-5-ium] is sourced from PubChem (CID 58113594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).