3-(methoxymethoxy)-1-naphthalen-1-ylthiolan-1-ium

C16H19O2S+ — CID 87515899

IUPAC3-(methoxymethoxy)-1-naphthalen-1-ylthiolan-1-ium
SMILESCOCOC1CC[S+](c2cccc3ccccc23)C1
InChIInChI=1S/C16H19O2S/c1-17-12-18-14-9-10-19(11-14)16-8-4-6-13-5-2-3-7-15(13)16/h2-8,14H,9-12H2,1H3/q+1
InChIKeyDMRBRTDRWHQCTJ-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.21
Rot. Bonds4

About 3-(methoxymethoxy)-1-naphthalen-1-ylthiolan-1-ium

3-(methoxymethoxy)-1-naphthalen-1-ylthiolan-1-ium (PubChem CID 87515899) has the molecular formula C16H19O2S+ and a molecular weight of 275.39 g/mol. Its IUPAC name is 3-(methoxymethoxy)-1-naphthalen-1-ylthiolan-1-ium.

Molecular Properties

Compound Name3-(methoxymethoxy)-1-naphthalen-1-ylthiolan-1-ium
PubChem CID87515899
Molecular FormulaC16H19O2S+
Molecular Weight275.39 g/mol
Exact Mass275.11
IUPAC Name3-(methoxymethoxy)-1-naphthalen-1-ylthiolan-1-ium
SMILESCOCOC1CC[S+](c2cccc3ccccc23)C1
InChIInChI=1S/C16H19O2S/c1-17-12-18-14-9-10-19(11-14)16-8-4-6-13-5-2-3-7-15(13)16/h2-8,14H,9-12H2,1H3/q+1
InChIKeyDMRBRTDRWHQCTJ-UHFFFAOYSA-N
XLogP3.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethoxy)-1-naphthalen-1-ylthiolan-1-ium?
The IUPAC name of 3-(methoxymethoxy)-1-naphthalen-1-ylthiolan-1-ium (CID 87515899) is 3-(methoxymethoxy)-1-naphthalen-1-ylthiolan-1-ium.
What is the SMILES notation for 3-(methoxymethoxy)-1-naphthalen-1-ylthiolan-1-ium?
The canonical SMILES for 3-(methoxymethoxy)-1-naphthalen-1-ylthiolan-1-ium is COCOC1CC[S+](c2cccc3ccccc23)C1.
What is the InChIKey of 3-(methoxymethoxy)-1-naphthalen-1-ylthiolan-1-ium?
The InChIKey is DMRBRTDRWHQCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19O2S/c1-17-12-18-14-9-10-19(11-14)16-8-4-6-13-5-2-3-7-15(13)16/h2-8,14H,9-12H2,1H3/q+1.
What are the key properties of 3-(methoxymethoxy)-1-naphthalen-1-ylthiolan-1-ium?
3-(methoxymethoxy)-1-naphthalen-1-ylthiolan-1-ium has a molecular weight of 275.39 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethoxy)-1-naphthalen-1-ylthiolan-1-ium is sourced from PubChem (CID 87515899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).