1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium

C17H21O2S2+ — CID 140816164

IUPAC1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium
SMILESCOCCOc1ccc([S+]2CCSCC2)c2ccccc12
InChIInChI=1S/C17H21O2S2/c1-18-8-9-19-16-6-7-17(21-12-10-20-11-13-21)15-5-3-2-4-14(15)16/h2-7H,8-13H2,1H3/q+1
InChIKeyYMEKLBMVDJMLIZ-UHFFFAOYSA-N
MW321.49 g/mol
LogP3.59
Rot. Bonds5

About 1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium

1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium (PubChem CID 140816164) has the molecular formula C17H21O2S2+ and a molecular weight of 321.49 g/mol. Its IUPAC name is 1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium.

Molecular Properties

Compound Name1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium
PubChem CID140816164
Molecular FormulaC17H21O2S2+
Molecular Weight321.49 g/mol
Exact Mass321.10
IUPAC Name1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium
SMILESCOCCOc1ccc([S+]2CCSCC2)c2ccccc12
InChIInChI=1S/C17H21O2S2/c1-18-8-9-19-16-6-7-17(21-12-10-20-11-13-21)15-5-3-2-4-14(15)16/h2-7H,8-13H2,1H3/q+1
InChIKeyYMEKLBMVDJMLIZ-UHFFFAOYSA-N
XLogP3.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-butylsulfinyl-1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiomorpholin-1-ium
CID 144582668
1-(4-tert-butylnaphthalen-1-yl)-1,4-dithian-1-ium;4-(4-tert-butylnaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-tert-butylphenyl)-1,4-dithian-1-ium;4-(1,4-dithian-1-ium-1-yl)naphthalen-1-ol;1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium
CID 158930121
1-(2-methoxyethoxy)-4-methylnaphthalene
CID 90431362
methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 58520264
1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thian-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 167552056
1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-ethoxynaphthalen-1-yl)thian-1-ium;1-(4-methoxynaphthalen-1-yl)thian-1-ium;1-(4-propoxynaphthalen-1-yl)thian-1-ium
CID 160582295
bis(4-tert-butylphenyl)iodanium;bis(4-methoxyphenyl)iodanium;(4-tert-butylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]iodanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium
CID 167667476
[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate
CID 140816173
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;thiolane
CID 162541378
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(trifluoromethyl)benzenesulfonate
CID 162024596
4-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]-1,4-oxathian-4-ium
CID 140916021
1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thian-1-ium
CID 140816243

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium?
The IUPAC name of 1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium (CID 140816164) is 1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium.
What is the SMILES notation for 1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium?
The canonical SMILES for 1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium is COCCOc1ccc([S+]2CCSCC2)c2ccccc12.
What is the InChIKey of 1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium?
The InChIKey is YMEKLBMVDJMLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21O2S2/c1-18-8-9-19-16-6-7-17(21-12-10-20-11-13-21)15-5-3-2-4-14(15)16/h2-7H,8-13H2,1H3/q+1.
What are the key properties of 1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium?
1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium has a molecular weight of 321.49 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium is sourced from PubChem (CID 140816164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).