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

C11H21O3S2+ — CID 58780125

IUPACS-[2-(2-methoxyethoxy)ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate
SMILESCOCCOCCSC(=O)C[S+]1CCCC1
InChIInChI=1S/C11H21O3S2/c1-13-4-5-14-6-7-15-11(12)10-16-8-2-3-9-16/h2-10H2,1H3/q+1
InChIKeyIZRXNOSGZWUBGK-UHFFFAOYSA-N
MW265.42 g/mol
LogP1.32
Rot. Bonds8

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

S-[2-(2-methoxyethoxy)ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate (PubChem CID 58780125) has the molecular formula C11H21O3S2+ and a molecular weight of 265.42 g/mol. Its IUPAC name is S-[2-(2-methoxyethoxy)ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate.

Molecular Properties

Compound NameS-[2-(2-methoxyethoxy)ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate
PubChem CID58780125
Molecular FormulaC11H21O3S2+
Molecular Weight265.42 g/mol
Exact Mass265.09
IUPAC NameS-[2-(2-methoxyethoxy)ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate
SMILESCOCCOCCSC(=O)C[S+]1CCCC1
InChIInChI=1S/C11H21O3S2/c1-13-4-5-14-6-7-15-11(12)10-16-8-2-3-9-16/h2-10H2,1H3/q+1
InChIKeyIZRXNOSGZWUBGK-UHFFFAOYSA-N
XLogP1.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 51.32
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-(2-cyclohexyloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate
CID 58780108
S-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2-methylprop-2-enethioate
CID 59511005
2-[2-(2-acetyloxyethoxy)ethoxy]ethyl 2-(thiolan-1-ium-1-yl)acetate
CID 58780076
S-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethyl] ethanethioate
CID 132596097
S-(2-hydroxyethyl) 2-(2-methoxyethoxy)ethanethioate
CID 176806136
1-methoxy-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyldisulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethane
CID 102414986
1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane
CID 8189
1,2-dimethoxyethane;1-methoxy-2-(2-methoxyethoxy)ethane;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane;1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane
CID 159847962
1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane
CID 87439194
butan-2-one;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane
CID 161208459
1-methoxy-2-(2-methoxyethoxy)ethane;thiolane 1,1-dioxide
CID 70485099
4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]but-1-en-2-yloxy]but-1-ene
CID 23133355

Frequently Asked Questions

What is the IUPAC name of S-[2-(2-methoxyethoxy)ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate?
The IUPAC name of S-[2-(2-methoxyethoxy)ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate (CID 58780125) is S-[2-(2-methoxyethoxy)ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate.
What is the SMILES notation for S-[2-(2-methoxyethoxy)ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate?
The canonical SMILES for S-[2-(2-methoxyethoxy)ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate is COCCOCCSC(=O)C[S+]1CCCC1.
What is the InChIKey of S-[2-(2-methoxyethoxy)ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate?
The InChIKey is IZRXNOSGZWUBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21O3S2/c1-13-4-5-14-6-7-15-11(12)10-16-8-2-3-9-16/h2-10H2,1H3/q+1.
What are the key properties of S-[2-(2-methoxyethoxy)ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate?
S-[2-(2-methoxyethoxy)ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate has a molecular weight of 265.42 g/mol, XLogP of 1.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2-methoxyethoxy)ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate is sourced from PubChem (CID 58780125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).