S-[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate

C13H25O4S2+ — CID 58779971

IUPACS-[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate
SMILESCOCCOCCOCCSC(=O)C[S+]1CCCC1
InChIInChI=1S/C13H25O4S2/c1-15-4-5-16-6-7-17-8-9-18-13(14)12-19-10-2-3-11-19/h2-12H2,1H3/q+1
InChIKeyMFAXWBSXOLROSY-UHFFFAOYSA-N
MW309.47 g/mol
LogP1.34
Rot. Bonds11

About S-[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate

S-[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate (PubChem CID 58779971) has the molecular formula C13H25O4S2+ and a molecular weight of 309.47 g/mol. Its IUPAC name is S-[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate.

Molecular Properties

Compound NameS-[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate
PubChem CID58779971
Molecular FormulaC13H25O4S2+
Molecular Weight309.47 g/mol
Exact Mass309.12
IUPAC NameS-[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate
SMILESCOCCOCCOCCSC(=O)C[S+]1CCCC1
InChIInChI=1S/C13H25O4S2/c1-15-4-5-16-6-7-17-8-9-18-13(14)12-19-10-2-3-11-19/h2-12H2,1H3/q+1
InChIKeyMFAXWBSXOLROSY-UHFFFAOYSA-N
XLogP1.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.47
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate?
The IUPAC name of S-[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate (CID 58779971) is S-[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate.
What is the SMILES notation for S-[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate?
The canonical SMILES for S-[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate is COCCOCCOCCSC(=O)C[S+]1CCCC1.
What is the InChIKey of S-[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate?
The InChIKey is MFAXWBSXOLROSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25O4S2/c1-15-4-5-16-6-7-17-8-9-18-13(14)12-19-10-2-3-11-19/h2-12H2,1H3/q+1.
What are the key properties of S-[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate?
S-[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate has a molecular weight of 309.47 g/mol, XLogP of 1.34, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate is sourced from PubChem (CID 58779971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).