S-[2-(2,5-dioxooxolan-3-yl)ethyl] ethanethioate

C8H10O4S — CID 54570336

IUPACS-[2-(2,5-dioxooxolan-3-yl)ethyl] ethanethioate
SMILESCC(=O)SCCC1CC(=O)OC1=O
InChIInChI=1S/C8H10O4S/c1-5(9)13-3-2-6-4-7(10)12-8(6)11/h6H,2-4H2,1H3
InChIKeyZWULTMCVBQIVQV-UHFFFAOYSA-N
MW202.23 g/mol
LogP0.75
Rot. Bonds3

About S-[2-(2,5-dioxooxolan-3-yl)ethyl] ethanethioate

S-[2-(2,5-dioxooxolan-3-yl)ethyl] ethanethioate (PubChem CID 54570336) has the molecular formula C8H10O4S and a molecular weight of 202.23 g/mol. Its IUPAC name is S-[2-(2,5-dioxooxolan-3-yl)ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(2,5-dioxooxolan-3-yl)ethyl] ethanethioate
PubChem CID54570336
Molecular FormulaC8H10O4S
Molecular Weight202.23 g/mol
Exact Mass202.03
IUPAC NameS-[2-(2,5-dioxooxolan-3-yl)ethyl] ethanethioate
SMILESCC(=O)SCCC1CC(=O)OC1=O
InChIInChI=1S/C8H10O4S/c1-5(9)13-3-2-6-4-7(10)12-8(6)11/h6H,2-4H2,1H3
InChIKeyZWULTMCVBQIVQV-UHFFFAOYSA-N
XLogP0.75
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-(2,5-dioxooxolan-3-yl)ethyl] ethanethioate?
The IUPAC name of S-[2-(2,5-dioxooxolan-3-yl)ethyl] ethanethioate (CID 54570336) is S-[2-(2,5-dioxooxolan-3-yl)ethyl] ethanethioate.
What is the SMILES notation for S-[2-(2,5-dioxooxolan-3-yl)ethyl] ethanethioate?
The canonical SMILES for S-[2-(2,5-dioxooxolan-3-yl)ethyl] ethanethioate is CC(=O)SCCC1CC(=O)OC1=O.
What is the InChIKey of S-[2-(2,5-dioxooxolan-3-yl)ethyl] ethanethioate?
The InChIKey is ZWULTMCVBQIVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4S/c1-5(9)13-3-2-6-4-7(10)12-8(6)11/h6H,2-4H2,1H3.
What are the key properties of S-[2-(2,5-dioxooxolan-3-yl)ethyl] ethanethioate?
S-[2-(2,5-dioxooxolan-3-yl)ethyl] ethanethioate has a molecular weight of 202.23 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2,5-dioxooxolan-3-yl)ethyl] ethanethioate is sourced from PubChem (CID 54570336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).