2-cyclopentyloxyethyl 2-(thiolan-1-ium-1-yl)acetate

C13H23O3S+ — CID 58780050

IUPAC2-cyclopentyloxyethyl 2-(thiolan-1-ium-1-yl)acetate
SMILESO=C(C[S+]1CCCC1)OCCOC1CCCC1
InChIInChI=1S/C13H23O3S/c14-13(11-17-9-3-4-10-17)16-8-7-15-12-5-1-2-6-12/h12H,1-11H2/q+1
InChIKeyQIRCIJFARLATJE-UHFFFAOYSA-N
MW259.39 g/mol
LogP1.90
Rot. Bonds6

About 2-cyclopentyloxyethyl 2-(thiolan-1-ium-1-yl)acetate

2-cyclopentyloxyethyl 2-(thiolan-1-ium-1-yl)acetate (PubChem CID 58780050) has the molecular formula C13H23O3S+ and a molecular weight of 259.39 g/mol. Its IUPAC name is 2-cyclopentyloxyethyl 2-(thiolan-1-ium-1-yl)acetate.

Molecular Properties

Compound Name2-cyclopentyloxyethyl 2-(thiolan-1-ium-1-yl)acetate
PubChem CID58780050
Molecular FormulaC13H23O3S+
Molecular Weight259.39 g/mol
Exact Mass259.14
IUPAC Name2-cyclopentyloxyethyl 2-(thiolan-1-ium-1-yl)acetate
SMILESO=C(C[S+]1CCCC1)OCCOC1CCCC1
InChIInChI=1S/C13H23O3S/c14-13(11-17-9-3-4-10-17)16-8-7-15-12-5-1-2-6-12/h12H,1-11H2/q+1
InChIKeyQIRCIJFARLATJE-UHFFFAOYSA-N
XLogP1.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-(2-cyclohexyloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate
CID 58780108
bis(2-cyclohexyloxyethyl) carbonate
CID 139670101
2-[2-(2-acetyloxyethoxy)ethoxy]ethyl 2-(thiolan-1-ium-1-yl)acetate
CID 58780076
2-cyclohexyloxyethyl 2-methylprop-2-enoate
CID 14692693
cyclohexyl 4-(2-cyclohexyloxyethoxy)cyclohexane-1-carboxylate
CID 140892358
3-cyclopentyloxypropanoic acid
CID 24706641
2-amino-N-(2-cyclopentyloxyethyl)-3-methylbutanamide
CID 63828819
2-methoxyethoxycyclohexane
CID 20550469
2-acetyloxyethyl 2-(1,4-oxathian-4-ium-4-yl)acetate
CID 58779988
2-(4-cyclohexylcyclohexyl)oxyethyl nonanoate
CID 153456042
5-aminopentyl 2-cyclohexyloxyacetate
CID 158302508
nonyl 4-(2-cyclohexyloxyethoxy)cyclohexane-1-carboxylate
CID 140892346

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyloxyethyl 2-(thiolan-1-ium-1-yl)acetate?
The IUPAC name of 2-cyclopentyloxyethyl 2-(thiolan-1-ium-1-yl)acetate (CID 58780050) is 2-cyclopentyloxyethyl 2-(thiolan-1-ium-1-yl)acetate.
What is the SMILES notation for 2-cyclopentyloxyethyl 2-(thiolan-1-ium-1-yl)acetate?
The canonical SMILES for 2-cyclopentyloxyethyl 2-(thiolan-1-ium-1-yl)acetate is O=C(C[S+]1CCCC1)OCCOC1CCCC1.
What is the InChIKey of 2-cyclopentyloxyethyl 2-(thiolan-1-ium-1-yl)acetate?
The InChIKey is QIRCIJFARLATJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23O3S/c14-13(11-17-9-3-4-10-17)16-8-7-15-12-5-1-2-6-12/h12H,1-11H2/q+1.
What are the key properties of 2-cyclopentyloxyethyl 2-(thiolan-1-ium-1-yl)acetate?
2-cyclopentyloxyethyl 2-(thiolan-1-ium-1-yl)acetate has a molecular weight of 259.39 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyloxyethyl 2-(thiolan-1-ium-1-yl)acetate is sourced from PubChem (CID 58780050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).