2-naphthalen-1-ylpropan-2-yl 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate

C25H27O3S+ — CID 169017903

IUPAC2-naphthalen-1-ylpropan-2-yl 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate
SMILESCC(C)(OC(=O)COc1ccc([S+]2CCCC2)cc1)c1cccc2ccccc12
InChIInChI=1S/C25H27O3S/c1-25(2,23-11-7-9-19-8-3-4-10-22(19)23)28-24(26)18-27-20-12-14-21(15-13-20)29-16-5-6-17-29/h3-4,7-15H,5-6,16-18H2,1-2H3/q+1
InChIKeyIPPQBYQSIMAOLV-UHFFFAOYSA-N
MW407.56 g/mol
LogP5.47
Rot. Bonds6

About 2-naphthalen-1-ylpropan-2-yl 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate

2-naphthalen-1-ylpropan-2-yl 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate (PubChem CID 169017903) has the molecular formula C25H27O3S+ and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-naphthalen-1-ylpropan-2-yl 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate.

Molecular Properties

Compound Name2-naphthalen-1-ylpropan-2-yl 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate
PubChem CID169017903
Molecular FormulaC25H27O3S+
Molecular Weight407.56 g/mol
Exact Mass407.17
IUPAC Name2-naphthalen-1-ylpropan-2-yl 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate
SMILESCC(C)(OC(=O)COc1ccc([S+]2CCCC2)cc1)c1cccc2ccccc12
InChIInChI=1S/C25H27O3S/c1-25(2,23-11-7-9-19-8-3-4-10-22(19)23)28-24(26)18-27-20-12-14-21(15-13-20)29-16-5-6-17-29/h3-4,7-15H,5-6,16-18H2,1-2H3/q+1
InChIKeyIPPQBYQSIMAOLV-UHFFFAOYSA-N
XLogP5.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 55.47
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

tert-butyl 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 59080183
2-naphthalen-1-ylpropan-2-yl 2-[4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169017826
tert-butyl 2-[4-(thian-1-ium-1-yl)phenoxy]acetate
CID 59080202
2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
CID 169017875
2-methylpent-3-yn-2-yl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate
CID 169051231
(2-methyl-2-adamantyl) 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 153282769
tert-butyl 2-[3-methyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 59080181
2-(4-propan-2-ylphenyl)propan-2-yl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 169017537
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-methyl-2-adamantyl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate
CID 153282788
(1-naphthalen-1-ylcyclopentyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
CID 169017103
[4-[2-(2-anthracen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017551

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-ylpropan-2-yl 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate?
The IUPAC name of 2-naphthalen-1-ylpropan-2-yl 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate (CID 169017903) is 2-naphthalen-1-ylpropan-2-yl 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate.
What is the SMILES notation for 2-naphthalen-1-ylpropan-2-yl 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate?
The canonical SMILES for 2-naphthalen-1-ylpropan-2-yl 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate is CC(C)(OC(=O)COc1ccc([S+]2CCCC2)cc1)c1cccc2ccccc12.
What is the InChIKey of 2-naphthalen-1-ylpropan-2-yl 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate?
The InChIKey is IPPQBYQSIMAOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27O3S/c1-25(2,23-11-7-9-19-8-3-4-10-22(19)23)28-24(26)18-27-20-12-14-21(15-13-20)29-16-5-6-17-29/h3-4,7-15H,5-6,16-18H2,1-2H3/q+1.
What are the key properties of 2-naphthalen-1-ylpropan-2-yl 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate?
2-naphthalen-1-ylpropan-2-yl 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate has a molecular weight of 407.56 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-ylpropan-2-yl 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate is sourced from PubChem (CID 169017903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).