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

C13H25O3S2+ — CID 58780054

IUPACS-[2-(2-propan-2-yloxyethoxy)ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate
SMILESCC(C)OCCOCCSC(=O)C[S+]1CCCC1
InChIInChI=1S/C13H25O3S2/c1-12(2)16-6-5-15-7-8-17-13(14)11-18-9-3-4-10-18/h12H,3-11H2,1-2H3/q+1
InChIKeyNGEQGKMXAZOQNA-UHFFFAOYSA-N
MW293.47 g/mol
LogP2.10
Rot. Bonds9

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

S-[2-(2-propan-2-yloxyethoxy)ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate (PubChem CID 58780054) has the molecular formula C13H25O3S2+ and a molecular weight of 293.47 g/mol. Its IUPAC name is S-[2-(2-propan-2-yloxyethoxy)ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate.

Molecular Properties

Compound NameS-[2-(2-propan-2-yloxyethoxy)ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate
PubChem CID58780054
Molecular FormulaC13H25O3S2+
Molecular Weight293.47 g/mol
Exact Mass293.12
IUPAC NameS-[2-(2-propan-2-yloxyethoxy)ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate
SMILESCC(C)OCCOCCSC(=O)C[S+]1CCCC1
InChIInChI=1S/C13H25O3S2/c1-12(2)16-6-5-15-7-8-17-13(14)11-18-9-3-4-10-18/h12H,3-11H2,1-2H3/q+1
InChIKeyNGEQGKMXAZOQNA-UHFFFAOYSA-N
XLogP2.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.47
LogP ≤ 52.10
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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Frequently Asked Questions

What is the IUPAC name of S-[2-(2-propan-2-yloxyethoxy)ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate?
The IUPAC name of S-[2-(2-propan-2-yloxyethoxy)ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate (CID 58780054) is S-[2-(2-propan-2-yloxyethoxy)ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate.
What is the SMILES notation for S-[2-(2-propan-2-yloxyethoxy)ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate?
The canonical SMILES for S-[2-(2-propan-2-yloxyethoxy)ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate is CC(C)OCCOCCSC(=O)C[S+]1CCCC1.
What is the InChIKey of S-[2-(2-propan-2-yloxyethoxy)ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate?
The InChIKey is NGEQGKMXAZOQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25O3S2/c1-12(2)16-6-5-15-7-8-17-13(14)11-18-9-3-4-10-18/h12H,3-11H2,1-2H3/q+1.
What are the key properties of S-[2-(2-propan-2-yloxyethoxy)ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate?
S-[2-(2-propan-2-yloxyethoxy)ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate has a molecular weight of 293.47 g/mol, XLogP of 2.10, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2-propan-2-yloxyethoxy)ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate is sourced from PubChem (CID 58780054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).