methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate

C17H19O3S+ — CID 58520264

IUPACmethyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
SMILESCOC(=O)COc1ccc([S+]2CCCC2)c2ccccc12
InChIInChI=1S/C17H19O3S/c1-19-17(18)12-20-15-8-9-16(21-10-4-5-11-21)14-7-3-2-6-13(14)15/h2-3,6-9H,4-5,10-12H2,1H3/q+1
InChIKeyRTVJBYVEIZGBAR-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.16
Rot. Bonds4

About methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate

methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate (PubChem CID 58520264) has the molecular formula C17H19O3S+ and a molecular weight of 303.40 g/mol. Its IUPAC name is methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
PubChem CID58520264
Molecular FormulaC17H19O3S+
Molecular Weight303.40 g/mol
Exact Mass303.10
IUPAC Namemethyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
SMILESCOC(=O)COc1ccc([S+]2CCCC2)c2ccccc12
InChIInChI=1S/C17H19O3S/c1-19-17(18)12-20-15-8-9-16(21-10-4-5-11-21)14-7-3-2-6-13(14)15/h2-3,6-9H,4-5,10-12H2,1H3/q+1
InChIKeyRTVJBYVEIZGBAR-UHFFFAOYSA-N
XLogP3.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium
CID 158296777
2-(4-propan-2-ylphenyl)propan-2-yl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 169017537
[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate
CID 140816173
methyl 2-[4-[4-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]naphthalen-1-yl]oxyacetate
CID 172816463
(3-methyl-1-phenylpenta-1,4-diyn-3-yl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 169051469
(1-naphthalen-2-ylcyclopentyl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 169017465
(3-methyl-5-phenylpent-1-en-4-yn-3-yl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 169051403
6-tetracyclo[5.2.1.03,5.03,9]decanyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 147878361
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
1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium
CID 140816164
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]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 161464369
1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thian-1-ium
CID 140816243

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate?
The IUPAC name of methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate (CID 58520264) is methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate.
What is the SMILES notation for methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate?
The canonical SMILES for methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate is COC(=O)COc1ccc([S+]2CCCC2)c2ccccc12.
What is the InChIKey of methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate?
The InChIKey is RTVJBYVEIZGBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19O3S/c1-19-17(18)12-20-15-8-9-16(21-10-4-5-11-21)14-7-3-2-6-13(14)15/h2-3,6-9H,4-5,10-12H2,1H3/q+1.
What are the key properties of methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate?
methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate has a molecular weight of 303.40 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate is sourced from PubChem (CID 58520264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).