4-butylsulfinyl-1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiomorpholin-1-ium

C21H30NO3S2+ — CID 144582668

IUPAC4-butylsulfinyl-1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiomorpholin-1-ium
SMILESCCCCS(=O)N1CC[S+](c2ccc(OCCOC)c3ccccc23)CC1
InChIInChI=1S/C21H30NO3S2/c1-3-4-15-27(23)22-11-16-26(17-12-22)21-10-9-20(25-14-13-24-2)18-7-5-6-8-19(18)21/h5-10H,3-4,11-17H2,1-2H3/q+1
InChIKeyOADUHAWFHRKXNQ-UHFFFAOYSA-N
MW408.61 g/mol
LogP3.62
Rot. Bonds9

About 4-butylsulfinyl-1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiomorpholin-1-ium

4-butylsulfinyl-1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiomorpholin-1-ium (PubChem CID 144582668) has the molecular formula C21H30NO3S2+ and a molecular weight of 408.61 g/mol. Its IUPAC name is 4-butylsulfinyl-1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiomorpholin-1-ium.

Molecular Properties

Compound Name4-butylsulfinyl-1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiomorpholin-1-ium
PubChem CID144582668
Molecular FormulaC21H30NO3S2+
Molecular Weight408.61 g/mol
Exact Mass408.17
IUPAC Name4-butylsulfinyl-1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiomorpholin-1-ium
SMILESCCCCS(=O)N1CC[S+](c2ccc(OCCOC)c3ccccc23)CC1
InChIInChI=1S/C21H30NO3S2/c1-3-4-15-27(23)22-11-16-26(17-12-22)21-10-9-20(25-14-13-24-2)18-7-5-6-8-19(18)21/h5-10H,3-4,11-17H2,1-2H3/q+1
InChIKeyOADUHAWFHRKXNQ-UHFFFAOYSA-N
XLogP3.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.61
LogP ≤ 53.62
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

1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium
CID 140816164
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
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(trifluoromethyl)benzenesulfonate
CID 162024596
1,4-dibutoxynaphthalene
CID 22016411
methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 58520264
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(3,5-dimethylphenyl)thiolan-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol
CID 158842367
1,4-didodecoxynaphthalene
CID 21304164
1-(2-methoxyethoxy)-4-methylnaphthalene
CID 90431362
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
[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate
CID 140816173
hexakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;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 159088202
1-(2-methoxyethoxy)-4-(4-propoxybutyl)naphthalene
CID 123532890

Frequently Asked Questions

What is the IUPAC name of 4-butylsulfinyl-1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiomorpholin-1-ium?
The IUPAC name of 4-butylsulfinyl-1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiomorpholin-1-ium (CID 144582668) is 4-butylsulfinyl-1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiomorpholin-1-ium.
What is the SMILES notation for 4-butylsulfinyl-1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiomorpholin-1-ium?
The canonical SMILES for 4-butylsulfinyl-1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiomorpholin-1-ium is CCCCS(=O)N1CC[S+](c2ccc(OCCOC)c3ccccc23)CC1.
What is the InChIKey of 4-butylsulfinyl-1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiomorpholin-1-ium?
The InChIKey is OADUHAWFHRKXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30NO3S2/c1-3-4-15-27(23)22-11-16-26(17-12-22)21-10-9-20(25-14-13-24-2)18-7-5-6-8-19(18)21/h5-10H,3-4,11-17H2,1-2H3/q+1.
What are the key properties of 4-butylsulfinyl-1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiomorpholin-1-ium?
4-butylsulfinyl-1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiomorpholin-1-ium has a molecular weight of 408.61 g/mol, XLogP of 3.62, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfinyl-1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiomorpholin-1-ium is sourced from PubChem (CID 144582668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).