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

C31H31O3S+ — CID 169017465

IUPAC(1-naphthalen-2-ylcyclopentyl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
SMILESO=C(COc1ccc([S+]2CCCC2)c2ccccc12)OC1(c2ccc3ccccc3c2)CCCC1
InChIInChI=1S/C31H31O3S/c32-30(34-31(17-5-6-18-31)25-14-13-23-9-1-2-10-24(23)21-25)22-33-28-15-16-29(35-19-7-8-20-35)27-12-4-3-11-26(27)28/h1-4,9-16,21H,5-8,17-20,22H2/q+1
InChIKeyABFXINIQCGGRAP-UHFFFAOYSA-N
MW483.65 g/mol
LogP7.16
Rot. Bonds6

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

(1-naphthalen-2-ylcyclopentyl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate (PubChem CID 169017465) has the molecular formula C31H31O3S+ and a molecular weight of 483.65 g/mol. Its IUPAC name is (1-naphthalen-2-ylcyclopentyl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate.

Molecular Properties

Compound Name(1-naphthalen-2-ylcyclopentyl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
PubChem CID169017465
Molecular FormulaC31H31O3S+
Molecular Weight483.65 g/mol
Exact Mass483.20
IUPAC Name(1-naphthalen-2-ylcyclopentyl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
SMILESO=C(COc1ccc([S+]2CCCC2)c2ccccc12)OC1(c2ccc3ccccc3c2)CCCC1
InChIInChI=1S/C31H31O3S/c32-30(34-31(17-5-6-18-31)25-14-13-23-9-1-2-10-24(23)21-25)22-33-28-15-16-29(35-19-7-8-20-35)27-12-4-3-11-26(27)28/h1-4,9-16,21H,5-8,17-20,22H2/q+1
InChIKeyABFXINIQCGGRAP-UHFFFAOYSA-N
XLogP7.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 57.16
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

methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 58520264
(1-naphthalen-1-ylcyclopentyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
CID 169017103
6-tetracyclo[5.2.1.03,5.03,9]decanyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 147878361
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
[1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
CID 169017745
1-(1-naphthalen-2-ylcyclopentyl)oxycarbonylcyclopentane-1-carboxylic acid
CID 170443114
[1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169017799
(3-methyl-1-phenylpenta-1,4-diyn-3-yl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 169051469
(4-phenylpiperidin-4-yl) 2-naphthalen-2-yloxyacetate
CID 167315987
(3-methyl-5-phenylpent-1-en-4-yn-3-yl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 169051403
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

Frequently Asked Questions

What is the IUPAC name of (1-naphthalen-2-ylcyclopentyl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate?
The IUPAC name of (1-naphthalen-2-ylcyclopentyl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate (CID 169017465) is (1-naphthalen-2-ylcyclopentyl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate.
What is the SMILES notation for (1-naphthalen-2-ylcyclopentyl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate?
The canonical SMILES for (1-naphthalen-2-ylcyclopentyl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate is O=C(COc1ccc([S+]2CCCC2)c2ccccc12)OC1(c2ccc3ccccc3c2)CCCC1.
What is the InChIKey of (1-naphthalen-2-ylcyclopentyl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate?
The InChIKey is ABFXINIQCGGRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31O3S/c32-30(34-31(17-5-6-18-31)25-14-13-23-9-1-2-10-24(23)21-25)22-33-28-15-16-29(35-19-7-8-20-35)27-12-4-3-11-26(27)28/h1-4,9-16,21H,5-8,17-20,22H2/q+1.
What are the key properties of (1-naphthalen-2-ylcyclopentyl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate?
(1-naphthalen-2-ylcyclopentyl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate has a molecular weight of 483.65 g/mol, XLogP of 7.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-naphthalen-2-ylcyclopentyl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate is sourced from PubChem (CID 169017465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).