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

C28H33O3S+ — CID 169017537

IUPAC2-(4-propan-2-ylphenyl)propan-2-yl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
SMILESCC(C)c1ccc(C(C)(C)OC(=O)COc2ccc([S+]3CCCC3)c3ccccc23)cc1
InChIInChI=1S/C28H33O3S/c1-20(2)21-11-13-22(14-12-21)28(3,4)31-27(29)19-30-25-15-16-26(32-17-7-8-18-32)24-10-6-5-9-23(24)25/h5-6,9-16,20H,7-8,17-19H2,1-4H3/q+1
InChIKeySBSVWFJVDSBTCE-UHFFFAOYSA-N
MW449.64 g/mol
LogP6.59
Rot. Bonds7

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

2-(4-propan-2-ylphenyl)propan-2-yl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate (PubChem CID 169017537) has the molecular formula C28H33O3S+ and a molecular weight of 449.64 g/mol. Its IUPAC name is 2-(4-propan-2-ylphenyl)propan-2-yl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate.

Molecular Properties

Compound Name2-(4-propan-2-ylphenyl)propan-2-yl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
PubChem CID169017537
Molecular FormulaC28H33O3S+
Molecular Weight449.64 g/mol
Exact Mass449.21
IUPAC Name2-(4-propan-2-ylphenyl)propan-2-yl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
SMILESCC(C)c1ccc(C(C)(C)OC(=O)COc2ccc([S+]3CCCC3)c3ccccc23)cc1
InChIInChI=1S/C28H33O3S/c1-20(2)21-11-13-22(14-12-21)28(3,4)31-27(29)19-30-25-15-16-26(32-17-7-8-18-32)24-10-6-5-9-23(24)25/h5-6,9-16,20H,7-8,17-19H2,1-4H3/q+1
InChIKeySBSVWFJVDSBTCE-UHFFFAOYSA-N
XLogP6.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 56.59
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

methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 58520264
(3-methyl-1-phenylpenta-1,4-diyn-3-yl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 169051469
(3-methyl-5-phenylpent-1-en-4-yn-3-yl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 169051403
[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate
CID 140816173
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
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
(1-naphthalen-2-ylcyclopentyl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 169017465
1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thian-1-ium
CID 140816243
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-propan-2-yloxynaphthalen-1-yl)thian-1-ium;1-(4-propan-2-yloxynaphthalen-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 160921000
2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
CID 169017875
6-tetracyclo[5.2.1.03,5.03,9]decanyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 147878361
2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;methane;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 159979413

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylphenyl)propan-2-yl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate?
The IUPAC name of 2-(4-propan-2-ylphenyl)propan-2-yl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate (CID 169017537) is 2-(4-propan-2-ylphenyl)propan-2-yl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate.
What is the SMILES notation for 2-(4-propan-2-ylphenyl)propan-2-yl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate?
The canonical SMILES for 2-(4-propan-2-ylphenyl)propan-2-yl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate is CC(C)c1ccc(C(C)(C)OC(=O)COc2ccc([S+]3CCCC3)c3ccccc23)cc1.
What is the InChIKey of 2-(4-propan-2-ylphenyl)propan-2-yl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate?
The InChIKey is SBSVWFJVDSBTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33O3S/c1-20(2)21-11-13-22(14-12-21)28(3,4)31-27(29)19-30-25-15-16-26(32-17-7-8-18-32)24-10-6-5-9-23(24)25/h5-6,9-16,20H,7-8,17-19H2,1-4H3/q+1.
What are the key properties of 2-(4-propan-2-ylphenyl)propan-2-yl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate?
2-(4-propan-2-ylphenyl)propan-2-yl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate has a molecular weight of 449.64 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylphenyl)propan-2-yl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate is sourced from PubChem (CID 169017537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).