2-(2-propan-2-yloxyethoxy)ethyl 2-(thiolan-1-ium-1-yl)acetate

C13H25O4S+ — CID 58779976

IUPAC2-(2-propan-2-yloxyethoxy)ethyl 2-(thiolan-1-ium-1-yl)acetate
SMILESCC(C)OCCOCCOC(=O)C[S+]1CCCC1
InChIInChI=1S/C13H25O4S/c1-12(2)16-7-5-15-6-8-17-13(14)11-18-9-3-4-10-18/h12H,3-11H2,1-2H3/q+1
InChIKeyPUEWZFQKSQSMIV-UHFFFAOYSA-N
MW277.41 g/mol
LogP1.38
Rot. Bonds9

About 2-(2-propan-2-yloxyethoxy)ethyl 2-(thiolan-1-ium-1-yl)acetate

2-(2-propan-2-yloxyethoxy)ethyl 2-(thiolan-1-ium-1-yl)acetate (PubChem CID 58779976) has the molecular formula C13H25O4S+ and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-(2-propan-2-yloxyethoxy)ethyl 2-(thiolan-1-ium-1-yl)acetate.

Molecular Properties

Compound Name2-(2-propan-2-yloxyethoxy)ethyl 2-(thiolan-1-ium-1-yl)acetate
PubChem CID58779976
Molecular FormulaC13H25O4S+
Molecular Weight277.41 g/mol
Exact Mass277.15
IUPAC Name2-(2-propan-2-yloxyethoxy)ethyl 2-(thiolan-1-ium-1-yl)acetate
SMILESCC(C)OCCOCCOC(=O)C[S+]1CCCC1
InChIInChI=1S/C13H25O4S/c1-12(2)16-7-5-15-6-8-17-13(14)11-18-9-3-4-10-18/h12H,3-11H2,1-2H3/q+1
InChIKeyPUEWZFQKSQSMIV-UHFFFAOYSA-N
XLogP1.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-yloxyethoxy)ethyl 2-(thiolan-1-ium-1-yl)acetate?
The IUPAC name of 2-(2-propan-2-yloxyethoxy)ethyl 2-(thiolan-1-ium-1-yl)acetate (CID 58779976) is 2-(2-propan-2-yloxyethoxy)ethyl 2-(thiolan-1-ium-1-yl)acetate.
What is the SMILES notation for 2-(2-propan-2-yloxyethoxy)ethyl 2-(thiolan-1-ium-1-yl)acetate?
The canonical SMILES for 2-(2-propan-2-yloxyethoxy)ethyl 2-(thiolan-1-ium-1-yl)acetate is CC(C)OCCOCCOC(=O)C[S+]1CCCC1.
What is the InChIKey of 2-(2-propan-2-yloxyethoxy)ethyl 2-(thiolan-1-ium-1-yl)acetate?
The InChIKey is PUEWZFQKSQSMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25O4S/c1-12(2)16-7-5-15-6-8-17-13(14)11-18-9-3-4-10-18/h12H,3-11H2,1-2H3/q+1.
What are the key properties of 2-(2-propan-2-yloxyethoxy)ethyl 2-(thiolan-1-ium-1-yl)acetate?
2-(2-propan-2-yloxyethoxy)ethyl 2-(thiolan-1-ium-1-yl)acetate has a molecular weight of 277.41 g/mol, XLogP of 1.38, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-yloxyethoxy)ethyl 2-(thiolan-1-ium-1-yl)acetate is sourced from PubChem (CID 58779976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).