[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate

C17H19O2S+ — CID 140816173

IUPAC[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate
SMILESCCC(=O)Oc1ccc([S+]2CCCC2)c2ccccc12
InChIInChI=1S/C17H19O2S/c1-2-17(18)19-15-9-10-16(20-11-5-6-12-20)14-8-4-3-7-13(14)15/h3-4,7-10H,2,5-6,11-12H2,1H3/q+1
InChIKeyPGGRSYVBGDWIFN-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.93
Rot. Bonds3

About [4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate

[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate (PubChem CID 140816173) has the molecular formula C17H19O2S+ and a molecular weight of 287.40 g/mol. Its IUPAC name is [4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate.

Molecular Properties

Compound Name[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate
PubChem CID140816173
Molecular FormulaC17H19O2S+
Molecular Weight287.40 g/mol
Exact Mass287.11
IUPAC Name[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate
SMILESCCC(=O)Oc1ccc([S+]2CCCC2)c2ccccc12
InChIInChI=1S/C17H19O2S/c1-2-17(18)19-15-9-10-16(20-11-5-6-12-20)14-8-4-3-7-13(14)15/h3-4,7-10H,2,5-6,11-12H2,1H3/q+1
InChIKeyPGGRSYVBGDWIFN-UHFFFAOYSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 58520264
[4-(thian-1-ium-1-yl)naphthalen-1-yl] acetate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] 2-methylpropanoate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] acetate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate
CID 159315312
1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thian-1-ium
CID 140816243
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] 9,9a-dihydro-4aH-fluorene-9-carboxylate
CID 140841688
(3-methyl-1-phenylpenta-1,4-diyn-3-yl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 169051469
1-(4-methylnaphthalen-1-yl)thian-1-ium
CID 59080190
(1-naphthalen-2-ylcyclopentyl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 169017465
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
(3-methyl-5-phenylpent-1-en-4-yn-3-yl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 169051403
quinolin-4-yl propanoate
CID 174834385
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(trifluoromethyl)benzenesulfonate
CID 162024596

Frequently Asked Questions

What is the IUPAC name of [4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate?
The IUPAC name of [4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate (CID 140816173) is [4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate.
What is the SMILES notation for [4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate?
The canonical SMILES for [4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate is CCC(=O)Oc1ccc([S+]2CCCC2)c2ccccc12.
What is the InChIKey of [4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate?
The InChIKey is PGGRSYVBGDWIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19O2S/c1-2-17(18)19-15-9-10-16(20-11-5-6-12-20)14-8-4-3-7-13(14)15/h3-4,7-10H,2,5-6,11-12H2,1H3/q+1.
What are the key properties of [4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate?
[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate has a molecular weight of 287.40 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate is sourced from PubChem (CID 140816173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).