S-(oxolan-3-yl) ethanethioate

C6H10O2S — CID 24769999

IUPACS-(oxolan-3-yl) ethanethioate
SMILESCC(=O)SC1CCOC1
InChIInChI=1S/C6H10O2S/c1-5(7)9-6-2-3-8-4-6/h6H,2-4H2,1H3
InChIKeyOHYLFXFMHSJHBD-UHFFFAOYSA-N
MW146.21 g/mol
LogP1.05
Rot. Bonds1

About S-(oxolan-3-yl) ethanethioate

S-(oxolan-3-yl) ethanethioate (PubChem CID 24769999) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is S-(oxolan-3-yl) ethanethioate.

Molecular Properties

Compound NameS-(oxolan-3-yl) ethanethioate
PubChem CID24769999
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC NameS-(oxolan-3-yl) ethanethioate
SMILESCC(=O)SC1CCOC1
InChIInChI=1S/C6H10O2S/c1-5(7)9-6-2-3-8-4-6/h6H,2-4H2,1H3
InChIKeyOHYLFXFMHSJHBD-UHFFFAOYSA-N
XLogP1.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(oxolan-3-yl) ethanethioate?
The IUPAC name of S-(oxolan-3-yl) ethanethioate (CID 24769999) is S-(oxolan-3-yl) ethanethioate.
What is the SMILES notation for S-(oxolan-3-yl) ethanethioate?
The canonical SMILES for S-(oxolan-3-yl) ethanethioate is CC(=O)SC1CCOC1.
What is the InChIKey of S-(oxolan-3-yl) ethanethioate?
The InChIKey is OHYLFXFMHSJHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S/c1-5(7)9-6-2-3-8-4-6/h6H,2-4H2,1H3.
What are the key properties of S-(oxolan-3-yl) ethanethioate?
S-(oxolan-3-yl) ethanethioate has a molecular weight of 146.21 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(oxolan-3-yl) ethanethioate is sourced from PubChem (CID 24769999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).