S-[(2-oxooxolan-3-yl)methyl] ethanethioate

C7H10O3S — CID 86134082

IUPACS-[(2-oxooxolan-3-yl)methyl] ethanethioate
SMILESCC(=O)SCC1CCOC1=O
InChIInChI=1S/C7H10O3S/c1-5(8)11-4-6-2-3-10-7(6)9/h6H,2-4H2,1H3
InChIKeyLCYCJMRWLXXHNY-UHFFFAOYSA-N
MW174.22 g/mol
LogP0.83
Rot. Bonds2

About S-[(2-oxooxolan-3-yl)methyl] ethanethioate

S-[(2-oxooxolan-3-yl)methyl] ethanethioate (PubChem CID 86134082) has the molecular formula C7H10O3S and a molecular weight of 174.22 g/mol. Its IUPAC name is S-[(2-oxooxolan-3-yl)methyl] ethanethioate.

Molecular Properties

Compound NameS-[(2-oxooxolan-3-yl)methyl] ethanethioate
PubChem CID86134082
Molecular FormulaC7H10O3S
Molecular Weight174.22 g/mol
Exact Mass174.04
IUPAC NameS-[(2-oxooxolan-3-yl)methyl] ethanethioate
SMILESCC(=O)SCC1CCOC1=O
InChIInChI=1S/C7H10O3S/c1-5(8)11-4-6-2-3-10-7(6)9/h6H,2-4H2,1H3
InChIKeyLCYCJMRWLXXHNY-UHFFFAOYSA-N
XLogP0.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(2-oxooxolan-3-yl)methyl] ethanethioate?
The IUPAC name of S-[(2-oxooxolan-3-yl)methyl] ethanethioate (CID 86134082) is S-[(2-oxooxolan-3-yl)methyl] ethanethioate.
What is the SMILES notation for S-[(2-oxooxolan-3-yl)methyl] ethanethioate?
The canonical SMILES for S-[(2-oxooxolan-3-yl)methyl] ethanethioate is CC(=O)SCC1CCOC1=O.
What is the InChIKey of S-[(2-oxooxolan-3-yl)methyl] ethanethioate?
The InChIKey is LCYCJMRWLXXHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3S/c1-5(8)11-4-6-2-3-10-7(6)9/h6H,2-4H2,1H3.
What are the key properties of S-[(2-oxooxolan-3-yl)methyl] ethanethioate?
S-[(2-oxooxolan-3-yl)methyl] ethanethioate has a molecular weight of 174.22 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2-oxooxolan-3-yl)methyl] ethanethioate is sourced from PubChem (CID 86134082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).