2-[2-(2-acetyloxyethoxy)ethoxy]ethyl 2-(thiolan-1-ium-1-yl)acetate

C14H25O6S+ — CID 58780076

IUPAC2-[2-(2-acetyloxyethoxy)ethoxy]ethyl 2-(thiolan-1-ium-1-yl)acetate
SMILESCC(=O)OCCOCCOCCOC(=O)C[S+]1CCCC1
InChIInChI=1S/C14H25O6S/c1-13(15)19-8-6-17-4-5-18-7-9-20-14(16)12-21-10-2-3-11-21/h2-12H2,1H3/q+1
InChIKeyZYEUSZRCGQZLAP-UHFFFAOYSA-N
MW321.42 g/mol
LogP0.54
Rot. Bonds11

About 2-[2-(2-acetyloxyethoxy)ethoxy]ethyl 2-(thiolan-1-ium-1-yl)acetate

2-[2-(2-acetyloxyethoxy)ethoxy]ethyl 2-(thiolan-1-ium-1-yl)acetate (PubChem CID 58780076) has the molecular formula C14H25O6S+ and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-[2-(2-acetyloxyethoxy)ethoxy]ethyl 2-(thiolan-1-ium-1-yl)acetate.

Molecular Properties

Compound Name2-[2-(2-acetyloxyethoxy)ethoxy]ethyl 2-(thiolan-1-ium-1-yl)acetate
PubChem CID58780076
Molecular FormulaC14H25O6S+
Molecular Weight321.42 g/mol
Exact Mass321.14
IUPAC Name2-[2-(2-acetyloxyethoxy)ethoxy]ethyl 2-(thiolan-1-ium-1-yl)acetate
SMILESCC(=O)OCCOCCOCCOC(=O)C[S+]1CCCC1
InChIInChI=1S/C14H25O6S/c1-13(15)19-8-6-17-4-5-18-7-9-20-14(16)12-21-10-2-3-11-21/h2-12H2,1H3/q+1
InChIKeyZYEUSZRCGQZLAP-UHFFFAOYSA-N
XLogP0.54
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-acetyloxyethyl 2-(1,4-oxathian-4-ium-4-yl)acetate
CID 58779988
2-(2-ethoxyethoxy)ethyl 2-(1,4-oxathian-4-ium-4-yl)acetate
CID 58779972
2-cyclopentyloxyethyl 2-(thiolan-1-ium-1-yl)acetate
CID 58780050
ethyl 2-(thian-1-ium-1-yl)acetate bromide
CID 10825824
2-[2-(propan-2-ylamino)ethoxy]ethyl acetate
CID 172574123
2-(2-prop-1-en-2-yloxyethoxy)ethyl acetate
CID 161380709
2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl acetate
CID 91699049
2-[2-[2-(2-propanoyloxyethoxy)ethoxy]ethoxy]ethyl propanoate
CID 87481595
cyclopropane;2-methoxyethyl acetate
CID 69413766
2-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl acetate
CID 6428192
2-(2-butoxyethoxy)ethyl acetate;2-butoxyethyl acetate
CID 158130160
2-(2-ethoxyethoxy)ethyl acetate;2-(2-propoxyethoxy)ethyl acetate
CID 162060487

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-acetyloxyethoxy)ethoxy]ethyl 2-(thiolan-1-ium-1-yl)acetate?
The IUPAC name of 2-[2-(2-acetyloxyethoxy)ethoxy]ethyl 2-(thiolan-1-ium-1-yl)acetate (CID 58780076) is 2-[2-(2-acetyloxyethoxy)ethoxy]ethyl 2-(thiolan-1-ium-1-yl)acetate.
What is the SMILES notation for 2-[2-(2-acetyloxyethoxy)ethoxy]ethyl 2-(thiolan-1-ium-1-yl)acetate?
The canonical SMILES for 2-[2-(2-acetyloxyethoxy)ethoxy]ethyl 2-(thiolan-1-ium-1-yl)acetate is CC(=O)OCCOCCOCCOC(=O)C[S+]1CCCC1.
What is the InChIKey of 2-[2-(2-acetyloxyethoxy)ethoxy]ethyl 2-(thiolan-1-ium-1-yl)acetate?
The InChIKey is ZYEUSZRCGQZLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25O6S/c1-13(15)19-8-6-17-4-5-18-7-9-20-14(16)12-21-10-2-3-11-21/h2-12H2,1H3/q+1.
What are the key properties of 2-[2-(2-acetyloxyethoxy)ethoxy]ethyl 2-(thiolan-1-ium-1-yl)acetate?
2-[2-(2-acetyloxyethoxy)ethoxy]ethyl 2-(thiolan-1-ium-1-yl)acetate has a molecular weight of 321.42 g/mol, XLogP of 0.54, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-acetyloxyethoxy)ethoxy]ethyl 2-(thiolan-1-ium-1-yl)acetate is sourced from PubChem (CID 58780076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).